# 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 3.61492508649826*${_u_distance}
variable latticeconst_converted equal 3.61492508649826*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61492508649826
Lattice spacing in x,y,z = 3.61493 3.61493 3.61493
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1493 36.1493 36.1493)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000342131 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_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_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 47238.6964763732    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47238.6964763732/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47238.6964763732/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47238.6964763732/(1*1*${_u_distance})
variable      V0_metal equal 47238.6964763732/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47238.6964763732*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47238.6964763732 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14009.341   -14009.341   -14160.873   -14160.873       293.15       293.15    47238.696    47238.696    3426.2778    3426.2778 
    1000   -13845.414   -13845.414   -13999.565   -13999.565    298.21575    298.21575     47953.66     47953.66   -1078.4002   -1078.4002 
Loop time of 25.2929 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.416 ns/day, 7.026 hours/ns, 39.537 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.788     | 24.788     | 24.788     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10254    | 0.10254    | 0.10254    |   0.0 |  0.41
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.38118    | 0.38118    | 0.38118    |   0.0 |  1.51
Other   |            | 0.02123    |            |       |  0.08

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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13845.414   -13845.414   -13999.565   -13999.565    298.21575    298.21575     47953.66     47953.66   -1078.4002   -1078.4002 
    2000   -13859.316   -13859.316   -14008.999   -14008.999    289.57241    289.57241    47870.931    47870.931    152.60496    152.60496 
Loop time of 26.9754 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.203 ns/day, 7.493 hours/ns, 37.071 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.322     | 26.322     | 26.322     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093661   | 0.093661   | 0.093661   |   0.0 |  0.35
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.49768    | 0.49768    | 0.49768    |   0.0 |  1.84
Other   |            | 0.06159    |            |       |  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:  583928 ave 583928 max 583928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583928
Ave neighs/atom = 145.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13859.316   -13859.316   -14008.999   -14008.999    289.57241    289.57241    47870.931    47870.931    152.60496    152.60496 
    3000   -13850.737   -13850.737   -13999.332   -13999.332    287.46773    287.46773    47928.341    47928.341   -477.99705   -477.99705 
Loop time of 26.5244 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.257 ns/day, 7.368 hours/ns, 37.701 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.028     | 26.028     | 26.028     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093933   | 0.093933   | 0.093933   |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38135    | 0.38135    | 0.38135    |   0.0 |  1.44
Other   |            | 0.02132    |            |       |  0.08

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:  584950 ave 584950 max 584950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584950
Ave neighs/atom = 146.238
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13850.737   -13850.737   -13999.332   -13999.332    287.46773    287.46773    47928.341    47928.341   -477.99705   -477.99705 
    4000   -13859.222   -13859.222   -14007.661   -14007.661    287.16537    287.16537    47863.788    47863.788    546.07518    546.07518 
Loop time of 24.8671 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.474 ns/day, 6.908 hours/ns, 40.214 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.438     | 24.438     | 24.438     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075838   | 0.075838   | 0.075838   |   0.0 |  0.30
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32133    | 0.32133    | 0.32133    |   0.0 |  1.29
Other   |            | 0.03154    |            |       |  0.13

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:  585274 ave 585274 max 585274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585274
Ave neighs/atom = 146.319
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13859.222   -13859.222   -14007.661   -14007.661    287.16537    287.16537    47863.788    47863.788    546.07518    546.07518 
    5000    -13850.97    -13850.97   -14000.193   -14000.193    288.68308    288.68308    47896.754    47896.754    398.97001    398.97001 
Loop time of 27.6496 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.125 ns/day, 7.680 hours/ns, 36.167 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.118     | 27.118     | 27.118     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073188   | 0.073188   | 0.073188   |   0.0 |  0.26
Output  | 0.02007    | 0.02007    | 0.02007    |   0.0 |  0.07
Modify  | 0.41666    | 0.41666    | 0.41666    |   0.0 |  1.51
Other   |            | 0.0213     |            |       |  0.08

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:  584746 ave 584746 max 584746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584746
Ave neighs/atom = 146.186
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 = 297.146059619976, Press = -639.879947274954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13850.97    -13850.97   -14000.193   -14000.193    288.68308    288.68308    47896.754    47896.754    398.97001    398.97001 
    6000   -13857.253   -13857.253   -14007.784   -14007.784    291.21102    291.21102    47885.171    47885.171   -130.09621   -130.09621 
Loop time of 27.4078 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.152 ns/day, 7.613 hours/ns, 36.486 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.913     | 26.913     | 26.913     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17353    | 0.17353    | 0.17353    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27938    | 0.27938    | 0.27938    |   0.0 |  1.02
Other   |            | 0.04144    |            |       |  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:  585314 ave 585314 max 585314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585314
Ave neighs/atom = 146.328
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.071308077718, Press = -6.24205573549527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13857.253   -13857.253   -14007.784   -14007.784    291.21102    291.21102    47885.171    47885.171   -130.09621   -130.09621 
    7000   -13853.477   -13853.477   -14006.674   -14006.674    296.37038    296.37038     47871.61     47871.61    525.84214    525.84214 
Loop time of 27.3618 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.158 ns/day, 7.601 hours/ns, 36.547 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.779     | 26.779     | 26.779     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1238     | 0.1238     | 0.1238     |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37722    | 0.37722    | 0.37722    |   0.0 |  1.38
Other   |            | 0.08176    |            |       |  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:  585034 ave 585034 max 585034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585034
Ave neighs/atom = 146.258
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.406337911099, Press = -32.4163590242782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13853.477   -13853.477   -14006.674   -14006.674    296.37038    296.37038     47871.61     47871.61    525.84214    525.84214 
    8000   -13851.667   -13851.667   -14003.573   -14003.573    293.87281    293.87281    47978.358    47978.358   -2323.4219   -2323.4219 
Loop time of 26.3973 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.273 ns/day, 7.333 hours/ns, 37.883 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.735     | 25.735     | 25.735     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11337    | 0.11337    | 0.11337    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52708    | 0.52708    | 0.52708    |   0.0 |  2.00
Other   |            | 0.02156    |            |       |  0.08

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:  585146 ave 585146 max 585146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585146
Ave neighs/atom = 146.286
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.986520223748, Press = -1.48423332637586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13851.667   -13851.667   -14003.573   -14003.573    293.87281    293.87281    47978.358    47978.358   -2323.4219   -2323.4219 
    9000   -13857.593   -13857.593   -14008.842   -14008.842    292.60119    292.60119    47818.762    47818.762      1780.76      1780.76 
Loop time of 26.7089 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.235 ns/day, 7.419 hours/ns, 37.441 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.167     | 26.167     | 26.167     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073764   | 0.073764   | 0.073764   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44698    | 0.44698    | 0.44698    |   0.0 |  1.67
Other   |            | 0.02158    |            |       |  0.08

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:  583304 ave 583304 max 583304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583304
Ave neighs/atom = 145.826
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.232838781793, Press = -4.39466695538947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13857.593   -13857.593   -14008.842   -14008.842    292.60119    292.60119    47818.762    47818.762      1780.76      1780.76 
   10000     -13848.5     -13848.5    -14001.77    -14001.77    296.51173    296.51173    47939.766    47939.766   -899.85716   -899.85716 
Loop time of 25.1781 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.432 ns/day, 6.994 hours/ns, 39.717 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.547     | 24.547     | 24.547     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1136     | 0.1136     | 0.1136     |   0.0 |  0.45
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.41552    | 0.41552    | 0.41552    |   0.0 |  1.65
Other   |            | 0.1014     |            |       |  0.40

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:  585556 ave 585556 max 585556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585556
Ave neighs/atom = 146.389
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.278257120378, Press = -9.40701191158879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000     -13848.5     -13848.5    -14001.77    -14001.77    296.51173    296.51173    47939.766    47939.766   -899.85716   -899.85716 
   11000    -13857.86    -13857.86   -14006.191   -14006.191    286.95598    286.95598    47847.891    47847.891     1155.554     1155.554 
Loop time of 23.3589 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.699 ns/day, 6.489 hours/ns, 42.810 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.896     | 22.896     | 22.896     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093959   | 0.093959   | 0.093959   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32718    | 0.32718    | 0.32718    |   0.0 |  1.40
Other   |            | 0.04162    |            |       |  0.18

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:  583922 ave 583922 max 583922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583922
Ave neighs/atom = 145.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.459997854064, Press = -0.0252117640718701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13857.86    -13857.86   -14006.191   -14006.191    286.95598    286.95598    47847.891    47847.891     1155.554     1155.554 
   12000   -13850.888   -13850.888   -14003.675   -14003.675    295.57787    295.57787    47919.245    47919.245    -546.2154    -546.2154 
Loop time of 23.2212 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.721 ns/day, 6.450 hours/ns, 43.064 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.74      | 22.74      | 22.74      |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073733   | 0.073733   | 0.073733   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3162     | 0.3162     | 0.3162     |   0.0 |  1.36
Other   |            | 0.0915     |            |       |  0.39

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:  584858 ave 584858 max 584858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584858
Ave neighs/atom = 146.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.425275792612, Press = -9.61976954017057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13850.888   -13850.888   -14003.675   -14003.675    295.57787    295.57787    47919.245    47919.245    -546.2154    -546.2154 
   13000   -13856.111   -13856.111   -14005.814   -14005.814    289.61071    289.61071     47896.52     47896.52   -161.20633   -161.20633 
Loop time of 23.3322 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.703 ns/day, 6.481 hours/ns, 42.859 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.838     | 22.838     | 22.838     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12375    | 0.12375    | 0.12375    |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2888     | 0.2888     | 0.2888     |   0.0 |  1.24
Other   |            | 0.08151    |            |       |  0.35

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:  584052 ave 584052 max 584052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584052
Ave neighs/atom = 146.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.506776005944, Press = -1.11396466784505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13856.111   -13856.111   -14005.814   -14005.814    289.61071    289.61071     47896.52     47896.52   -161.20633   -161.20633 
   14000   -13850.742   -13850.742   -14005.553   -14005.553    299.49298    299.49298    47882.753    47882.753    383.21748    383.21748 
Loop time of 23.2785 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.712 ns/day, 6.466 hours/ns, 42.958 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.776     | 22.776     | 22.776     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11351    | 0.11351    | 0.11351    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34693    | 0.34693    | 0.34693    |   0.0 |  1.49
Other   |            | 0.04156    |            |       |  0.18

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:  584476 ave 584476 max 584476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584476
Ave neighs/atom = 146.119
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.717933909918, Press = -4.51658079531104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13850.742   -13850.742   -14005.553   -14005.553    299.49298    299.49298    47882.753    47882.753    383.21748    383.21748 
   15000   -13858.719   -13858.719   -14008.287   -14008.287     289.3497     289.3497     47898.66     47898.66   -516.17615   -516.17615 
Loop time of 23.4593 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.683 ns/day, 6.516 hours/ns, 42.627 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.977     | 22.977     | 22.977     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11363    | 0.11363    | 0.11363    |   0.0 |  0.48
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3471     | 0.3471     | 0.3471     |   0.0 |  1.48
Other   |            | 0.02163    |            |       |  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:  584916 ave 584916 max 584916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584916
Ave neighs/atom = 146.229
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.6177745933, Press = -3.00820653047971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13858.719   -13858.719   -14008.287   -14008.287     289.3497     289.3497     47898.66     47898.66   -516.17615   -516.17615 
   16000   -13853.644   -13853.644   -14007.269   -14007.269     297.1966     297.1966    47869.614    47869.614    462.80523    462.80523 
Loop time of 22.2858 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.877 ns/day, 6.191 hours/ns, 44.872 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.882     | 21.882     | 21.882     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093157   | 0.093157   | 0.093157   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26936    | 0.26936    | 0.26936    |   0.0 |  1.21
Other   |            | 0.04134    |            |       |  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:  584568 ave 584568 max 584568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584568
Ave neighs/atom = 146.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.642006726571, Press = -2.71392684540205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13853.644   -13853.644   -14007.269   -14007.269     297.1966     297.1966    47869.614    47869.614    462.80523    462.80523 
   17000   -13854.057   -13854.057   -14005.049   -14005.049    292.10319    292.10319      47940.8      47940.8    -1354.614    -1354.614 
Loop time of 25.2882 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.417 ns/day, 7.024 hours/ns, 39.544 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.836     | 24.836     | 24.836     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074014   | 0.074014   | 0.074014   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31614    | 0.31614    | 0.31614    |   0.0 |  1.25
Other   |            | 0.06149    |            |       |  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:  584998 ave 584998 max 584998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584998
Ave neighs/atom = 146.25
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.654655763071, Press = -4.67119205345299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13854.057   -13854.057   -14005.049   -14005.049    292.10319    292.10319      47940.8      47940.8    -1354.614    -1354.614 
   18000     -13859.8     -13859.8   -14009.089   -14009.089    288.81009    288.81009     47837.34     47837.34    1223.5588    1223.5588 
Loop time of 25.0746 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.965 hours/ns, 39.881 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.592     | 24.592     | 24.592     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11339    | 0.11339    | 0.11339    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32784    | 0.32784    | 0.32784    |   0.0 |  1.31
Other   |            | 0.04113    |            |       |  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:  583754 ave 583754 max 583754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583754
Ave neighs/atom = 145.939
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 = 293.596805096102, Press = -0.0945172669876376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000     -13859.8     -13859.8   -14009.089   -14009.089    288.81009    288.81009     47837.34     47837.34    1223.5588    1223.5588 
   19000   -13853.809   -13853.809   -14003.274   -14003.274    289.14971    289.14971    47926.423    47926.423   -825.04744   -825.04744 
Loop time of 26.0237 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.320 ns/day, 7.229 hours/ns, 38.427 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.531     | 25.531     | 25.531     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073805   | 0.073805   | 0.073805   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39721    | 0.39721    | 0.39721    |   0.0 |  1.53
Other   |            | 0.02115    |            |       |  0.08

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:  584906 ave 584906 max 584906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584906
Ave neighs/atom = 146.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.482974621235, Press = -5.48100632437078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13853.809   -13853.809   -14003.274   -14003.274    289.14971    289.14971    47926.423    47926.423   -825.04744   -825.04744 
   20000   -13852.301   -13852.301   -14006.807   -14006.807    298.90216    298.90216    47893.518    47893.518   -119.40791   -119.40791 
Loop time of 26.0195 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.321 ns/day, 7.228 hours/ns, 38.433 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.315     | 25.315     | 25.315     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17326    | 0.17326    | 0.17326    |   0.0 |  0.67
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50923    | 0.50923    | 0.50923    |   0.0 |  1.96
Other   |            | 0.02156    |            |       |  0.08

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:  584088 ave 584088 max 584088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584088
Ave neighs/atom = 146.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.414303202855, Press = 0.123391600406472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13852.301   -13852.301   -14006.807   -14006.807    298.90216    298.90216    47893.518    47893.518   -119.40791   -119.40791 
   21000   -13855.871   -13855.871   -14005.192   -14005.192    288.87143    288.87143    47906.463    47906.463   -392.50562   -392.50562 
Loop time of 26.3568 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.278 ns/day, 7.321 hours/ns, 37.941 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.871     | 25.871     | 25.871     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093267   | 0.093267   | 0.093267   |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37113    | 0.37113    | 0.37113    |   0.0 |  1.41
Other   |            | 0.02175    |            |       |  0.08

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:  584504 ave 584504 max 584504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584504
Ave neighs/atom = 146.126
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.391044550983, Press = -5.24544031693373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13855.871   -13855.871   -14005.192   -14005.192    288.87143    288.87143    47906.463    47906.463   -392.50562   -392.50562 
   22000   -13852.059   -13852.059   -14004.649   -14004.649    295.19417    295.19417    47888.967    47888.967    176.35273    176.35273 
Loop time of 24.6645 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.503 ns/day, 6.851 hours/ns, 40.544 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.049     | 24.049     | 24.049     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23432    | 0.23432    | 0.23432    |   0.0 |  0.95
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32934    | 0.32934    | 0.32934    |   0.0 |  1.34
Other   |            | 0.05173    |            |       |  0.21

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:  583974 ave 583974 max 583974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583974
Ave neighs/atom = 145.994
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.358656811617, Press = 3.03917432327277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13852.059   -13852.059   -14004.649   -14004.649    295.19417    295.19417    47888.967    47888.967    176.35273    176.35273 
   23000   -13856.638   -13856.638   -14008.642   -14008.642    294.06222    294.06222    47864.971    47864.971    461.03378    461.03378 
Loop time of 25.6535 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.368 ns/day, 7.126 hours/ns, 38.981 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.109     | 25.109     | 25.109     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18331    | 0.18331    | 0.18331    |   0.0 |  0.71
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27982    | 0.27982    | 0.27982    |   0.0 |  1.09
Other   |            | 0.08148    |            |       |  0.32

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:  584762 ave 584762 max 584762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584762
Ave neighs/atom = 146.19
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.288849966075, Press = -3.929632543458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13856.638   -13856.638   -14008.642   -14008.642    294.06222    294.06222    47864.971    47864.971    461.03378    461.03378 
   24000   -13853.179   -13853.179   -14002.483   -14002.483     288.8386     288.8386     47905.51     47905.51   -184.15415   -184.15415 
Loop time of 25.4539 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.394 ns/day, 7.071 hours/ns, 39.287 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.946     | 24.946     | 24.946     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11358    | 0.11358    | 0.11358    |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35271    | 0.35271    | 0.35271    |   0.0 |  1.39
Other   |            | 0.04156    |            |       |  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:  584736 ave 584736 max 584736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584736
Ave neighs/atom = 146.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.274133132003, Press = -0.756648792378251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13853.179   -13853.179   -14002.483   -14002.483     288.8386     288.8386     47905.51     47905.51   -184.15415   -184.15415 
   25000   -13858.417   -13858.417   -14008.363   -14008.363    290.08106    290.08106    47866.303    47866.303     422.1851     422.1851 
Loop time of 29.5333 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.926 ns/day, 8.204 hours/ns, 33.860 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.966     | 28.966     | 28.966     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093315   | 0.093315   | 0.093315   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39291    | 0.39291    | 0.39291    |   0.0 |  1.33
Other   |            | 0.08144    |            |       |  0.28

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:  585330 ave 585330 max 585330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585330
Ave neighs/atom = 146.333
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.180250228806, Press = -2.56370758852323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13858.417   -13858.417   -14008.363   -14008.363    290.08106    290.08106    47866.303    47866.303     422.1851     422.1851 
   26000   -13851.254   -13851.254   -14000.491   -14000.491    288.70939    288.70939    47931.287    47931.287   -645.84055   -645.84055 
Loop time of 28.5954 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.021 ns/day, 7.943 hours/ns, 34.971 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.781     | 27.781     | 27.781     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20315    | 0.20315    | 0.20315    |   0.0 |  0.71
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52942    | 0.52942    | 0.52942    |   0.0 |  1.85
Other   |            | 0.08152    |            |       |  0.29

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:  585162 ave 585162 max 585162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585162
Ave neighs/atom = 146.291
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.210291663784, Press = -1.55068172155622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13851.254   -13851.254   -14000.491   -14000.491    288.70939    288.70939    47931.287    47931.287   -645.84055   -645.84055 
   27000   -13855.394   -13855.394   -14006.094   -14006.094    291.54008    291.54008    47802.749    47802.749    2533.4295    2533.4295 
Loop time of 28.6921 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.011 ns/day, 7.970 hours/ns, 34.853 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    | 28.268     | 28.268     | 28.268     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052936   | 0.052936   | 0.052936   |   0.0 |  0.18
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.34875    | 0.34875    | 0.34875    |   0.0 |  1.22
Other   |            | 0.02204    |            |       |  0.08

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:  584512 ave 584512 max 584512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584512
Ave neighs/atom = 146.128
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.271366538956, Press = -0.669705823158198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13855.394   -13855.394   -14006.094   -14006.094    291.54008    291.54008    47802.749    47802.749    2533.4295    2533.4295 
   28000   -13849.485   -13849.485   -14002.901   -14002.901    296.79279    296.79279    47948.622    47948.622   -1400.2754   -1400.2754 
Loop time of 29.4538 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.933 ns/day, 8.182 hours/ns, 33.951 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.761     | 28.761     | 28.761     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19721    | 0.19721    | 0.19721    |   0.0 |  0.67
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41439    | 0.41439    | 0.41439    |   0.0 |  1.41
Other   |            | 0.08147    |            |       |  0.28

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:  586380 ave 586380 max 586380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586380
Ave neighs/atom = 146.595
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 = 293.2995009299, Press = -3.49163751760684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13849.485   -13849.485   -14002.901   -14002.901    296.79279    296.79279    47948.622    47948.622   -1400.2754   -1400.2754 
   29000   -13855.546   -13855.546   -14008.251   -14008.251    295.41835    295.41835     47879.46     47879.46    108.47507    108.47507 
Loop time of 29.1057 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.968 ns/day, 8.085 hours/ns, 34.358 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.47      | 28.47      | 28.47      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1736     | 0.1736     | 0.1736     |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44128    | 0.44128    | 0.44128    |   0.0 |  1.52
Other   |            | 0.02125    |            |       |  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:  584500 ave 584500 max 584500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584500
Ave neighs/atom = 146.125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.330191502784, Press = -0.718740148244501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13855.546   -13855.546   -14008.251   -14008.251    295.41835    295.41835     47879.46     47879.46    108.47507    108.47507 
   30000   -13853.315   -13853.315   -14003.861   -14003.861    291.24168    291.24168    47892.364    47892.364    137.10469    137.10469 
Loop time of 28.5879 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.022 ns/day, 7.941 hours/ns, 34.980 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.048     | 28.048     | 28.048     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14386    | 0.14386    | 0.14386    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35419    | 0.35419    | 0.35419    |   0.0 |  1.24
Other   |            | 0.0416     |            |       |  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:  584930 ave 584930 max 584930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584930
Ave neighs/atom = 146.232
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.325368527355, Press = -2.04410322080096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13853.315   -13853.315   -14003.861   -14003.861    291.24168    291.24168    47892.364    47892.364    137.10469    137.10469 
   31000   -13860.308   -13860.308   -14010.103   -14010.103    289.78982    289.78982    47886.558    47886.558    -368.1694    -368.1694 
Loop time of 27.7553 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.113 ns/day, 7.710 hours/ns, 36.029 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.32      | 27.32      | 27.32      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12534    | 0.12534    | 0.12534    |   0.0 |  0.45
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.28768    | 0.28768    | 0.28768    |   0.0 |  1.04
Other   |            | 0.02207    |            |       |  0.08

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:  585176 ave 585176 max 585176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585176
Ave neighs/atom = 146.294
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.25682447776, Press = 0.322006655163494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13860.308   -13860.308   -14010.103   -14010.103    289.78982    289.78982    47886.558    47886.558    -368.1694    -368.1694 
   32000   -13855.212   -13855.212   -14006.513   -14006.513    292.70301    292.70301    47787.012    47787.012    2990.4108    2990.4108 
Loop time of 27.5962 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.131 ns/day, 7.666 hours/ns, 36.237 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    | 26.991     | 26.991     | 26.991     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11363    | 0.11363    | 0.11363    |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4696     | 0.4696     | 0.4696     |   0.0 |  1.70
Other   |            | 0.0215     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  584220 ave 584220 max 584220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584220
Ave neighs/atom = 146.055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.242352533401, Press = -3.2877414425373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13855.212   -13855.212   -14006.513   -14006.513    292.70301    292.70301    47787.012    47787.012    2990.4108    2990.4108 
   33000   -13852.543   -13852.543   -14005.166   -14005.166    295.25885    295.25885    47974.161    47974.161   -2333.6195   -2333.6195 
Loop time of 27.3666 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.157 ns/day, 7.602 hours/ns, 36.541 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.827     | 26.827     | 26.827     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11333    | 0.11333    | 0.11333    |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38708    | 0.38708    | 0.38708    |   0.0 |  1.41
Other   |            | 0.03952    |            |       |  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:  586446 ave 586446 max 586446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586446
Ave neighs/atom = 146.612
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.207132672545, Press = -0.523127623422609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13852.543   -13852.543   -14005.166   -14005.166    295.25885    295.25885    47974.161    47974.161   -2333.6195   -2333.6195 
   34000   -13851.223   -13851.223   -14004.485   -14004.485    296.49608    296.49608    47852.208    47852.208    1359.8322    1359.8322 
Loop time of 26.6185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.246 ns/day, 7.394 hours/ns, 37.568 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.115     | 26.115     | 26.115     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13345    | 0.13345    | 0.13345    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34794    | 0.34794    | 0.34794    |   0.0 |  1.31
Other   |            | 0.02207    |            |       |  0.08

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:  583254 ave 583254 max 583254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583254
Ave neighs/atom = 145.814
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 = 293.101958385204, Press = -1.02644506303327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13851.223   -13851.223   -14004.485   -14004.485    296.49608    296.49608    47852.208    47852.208    1359.8322    1359.8322 
   35000   -13854.206   -13854.206    -14002.95    -14002.95    287.75447    287.75447    47943.764    47943.764   -1330.9484   -1330.9484 
Loop time of 26.1071 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.309 ns/day, 7.252 hours/ns, 38.304 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.523     | 25.523     | 25.523     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1137     | 0.1137     | 0.1137     |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4288     | 0.4288     | 0.4288     |   0.0 |  1.64
Other   |            | 0.04131    |            |       |  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:  585216 ave 585216 max 585216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585216
Ave neighs/atom = 146.304
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.102070424458, Press = -1.72464994114731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13854.206   -13854.206    -14002.95    -14002.95    287.75447    287.75447    47943.764    47943.764   -1330.9484   -1330.9484 
   36000   -13855.324   -13855.324   -14006.616   -14006.616    292.68458    292.68458    47856.157    47856.157    1004.8313    1004.8313 
Loop time of 24.7209 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.495 ns/day, 6.867 hours/ns, 40.452 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.303     | 24.303     | 24.303     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092862   | 0.092862   | 0.092862   |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28381    | 0.28381    | 0.28381    |   0.0 |  1.15
Other   |            | 0.04153    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  584300 ave 584300 max 584300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584300
Ave neighs/atom = 146.075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47889.374719434

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0