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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.031999975442886*${_u_distance}
variable latticeconst_converted equal 4.031999975442886*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03199997544289
Lattice spacing in x,y,z = 4.032 4.032 4.032
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.32 40.32 40.32)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000463009 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65548.3195703234    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65548.3195703234*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65548.3195703234 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 = 8.875
  ghost atom cutoff = 8.875
  binsize = 4.4375, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.875
      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   -13270.568   -13270.568   -13442.777   -13442.777       333.15       333.15     65548.32     65548.32    2806.1809    2806.1809 
    1000   -13078.144   -13078.144   -13253.455   -13253.455    339.15177    339.15177    67090.915    67090.915    -1140.287    -1140.287 
Loop time of 29.9116 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.889 ns/day, 8.309 hours/ns, 33.432 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.343     | 29.343     | 29.343     |   0.0 | 98.10
Neigh   | 0.037886   | 0.037886   | 0.037886   |   0.0 |  0.13
Comm    | 0.1232     | 0.1232     | 0.1232     |   0.0 |  0.41
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.38583    | 0.38583    | 0.38583    |   0.0 |  1.29
Other   |            | 0.02163    |            |       |  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:  704358 ave 704358 max 704358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704358
Ave neighs/atom = 176.089
Neighbor list builds = 1
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   -13078.144   -13078.144   -13253.455   -13253.455    339.15177    339.15177    67090.915    67090.915    -1140.287    -1140.287 
    2000   -13096.166   -13096.166   -13267.277   -13267.277    331.02589    331.02589    66860.934    66860.934    362.22765    362.22765 
Loop time of 31.7728 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.719 ns/day, 8.826 hours/ns, 31.473 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    | 31.25      | 31.25      | 31.25      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17369    | 0.17369    | 0.17369    |   0.0 |  0.55
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.30718    | 0.30718    | 0.30718    |   0.0 |  0.97
Other   |            | 0.04204    |            |       |  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:  704370 ave 704370 max 704370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704370
Ave neighs/atom = 176.093
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   -13096.166   -13096.166   -13267.277   -13267.277    331.02589    331.02589    66860.934    66860.934    362.22765    362.22765 
    3000    -13085.85    -13085.85   -13260.224   -13260.224    337.33835    337.33835     66968.91     66968.91   -291.10968   -291.10968 
Loop time of 31.6516 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.730 ns/day, 8.792 hours/ns, 31.594 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    | 31.111     | 31.111     | 31.111     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13288    | 0.13288    | 0.13288    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38589    | 0.38589    | 0.38589    |   0.0 |  1.22
Other   |            | 0.0216     |            |       |  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:  706764 ave 706764 max 706764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706764
Ave neighs/atom = 176.691
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    -13085.85    -13085.85   -13260.224   -13260.224    337.33835    337.33835     66968.91     66968.91   -291.10968   -291.10968 
    4000   -13095.548   -13095.548   -13263.995   -13263.995    325.87304    325.87304     66893.25     66893.25    219.60075    219.60075 
Loop time of 31.4655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.746 ns/day, 8.740 hours/ns, 31.781 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    | 31.005     | 31.005     | 31.005     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073545   | 0.073545   | 0.073545   |   0.0 |  0.23
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.36549    | 0.36549    | 0.36549    |   0.0 |  1.16
Other   |            | 0.02158    |            |       |  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:  705480 ave 705480 max 705480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705480
Ave neighs/atom = 176.37
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   -13095.548   -13095.548   -13263.995   -13263.995    325.87304    325.87304     66893.25     66893.25    219.60075    219.60075 
    5000   -13087.675   -13087.675   -13261.848   -13261.848    336.95042    336.95042    66909.261    66909.261    278.66714    278.66714 
Loop time of 31.7778 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.719 ns/day, 8.827 hours/ns, 31.469 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    | 31.295     | 31.295     | 31.295     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093326   | 0.093326   | 0.093326   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36783    | 0.36783    | 0.36783    |   0.0 |  1.16
Other   |            | 0.02186    |            |       |  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:  706492 ave 706492 max 706492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706492
Ave neighs/atom = 176.623
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 = 338.170533672181, Press = -245.698995422307
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   -13087.675   -13087.675   -13261.848   -13261.848    336.95042    336.95042    66909.261    66909.261    278.66714    278.66714 
    6000   -13091.216   -13091.216   -13260.664   -13260.664    327.80972    327.80972    66991.795    66991.795   -640.55676   -640.55676 
Loop time of 31.6163 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.733 ns/day, 8.782 hours/ns, 31.629 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    | 31.149     | 31.149     | 31.149     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11525    | 0.11525    | 0.11525    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2905     | 0.2905     | 0.2905     |   0.0 |  0.92
Other   |            | 0.0618     |            |       |  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:  706146 ave 706146 max 706146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706146
Ave neighs/atom = 176.536
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 = 332.852042684916, Press = -1.56298290402092
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   -13091.216   -13091.216   -13260.664   -13260.664    327.80972    327.80972    66991.795    66991.795   -640.55676   -640.55676 
    7000   -13090.965   -13090.965   -13263.723   -13263.723    334.21262    334.21262    66793.645    66793.645    1437.3227    1437.3227 
Loop time of 31.3275 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.758 ns/day, 8.702 hours/ns, 31.921 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.86      | 30.86      | 30.86      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093098   | 0.093098   | 0.093098   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33278    | 0.33278    | 0.33278    |   0.0 |  1.06
Other   |            | 0.04165    |            |       |  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:  705546 ave 705546 max 705546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705546
Ave neighs/atom = 176.387
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 = 333.359583784484, Press = 5.44914887690532
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   -13090.965   -13090.965   -13263.723   -13263.723    334.21262    334.21262    66793.645    66793.645    1437.3227    1437.3227 
    8000    -13086.77    -13086.77   -13260.431   -13260.431    335.95899    335.95899    67047.973    67047.973   -1221.9024   -1221.9024 
Loop time of 30.7437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.810 ns/day, 8.540 hours/ns, 32.527 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.281     | 30.281     | 30.281     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089099   | 0.089099   | 0.089099   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35194    | 0.35194    | 0.35194    |   0.0 |  1.14
Other   |            | 0.02165    |            |       |  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:  707314 ave 707314 max 707314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707314
Ave neighs/atom = 176.828
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 = 332.986145042767, Press = -16.1368164465466
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    -13086.77    -13086.77   -13260.431   -13260.431    335.95899    335.95899    67047.973    67047.973   -1221.9024   -1221.9024 
    9000   -13093.869   -13093.869   -13265.133   -13265.133    331.32151    331.32151    66876.705    66876.705    365.63241    365.63241 
Loop time of 31.2215 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.673 hours/ns, 32.029 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.663     | 30.663     | 30.663     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17338    | 0.17338    | 0.17338    |   0.0 |  0.56
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3627     | 0.3627     | 0.3627     |   0.0 |  1.16
Other   |            | 0.02191    |            |       |  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:  705094 ave 705094 max 705094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705094
Ave neighs/atom = 176.274
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 = 332.952791530854, Press = 3.11587412310979
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   -13093.869   -13093.869   -13265.133   -13265.133    331.32151    331.32151    66876.705    66876.705    365.63241    365.63241 
   10000   -13088.721   -13088.721   -13261.383   -13261.383    334.02656    334.02656    66920.212    66920.212    131.21731    131.21731 
Loop time of 28.8563 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.016 hours/ns, 34.654 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.326     | 28.326     | 28.326     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073821   | 0.073821   | 0.073821   |   0.0 |  0.26
Output  | 8.297e-05  | 8.297e-05  | 8.297e-05  |   0.0 |  0.00
Modify  | 0.35479    | 0.35479    | 0.35479    |   0.0 |  1.23
Other   |            | 0.102      |            |       |  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:  706456 ave 706456 max 706456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706456
Ave neighs/atom = 176.614
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 = 332.785969608785, Press = -5.47915942849323
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   -13088.721   -13088.721   -13261.383   -13261.383    334.02656    334.02656    66920.212    66920.212    131.21731    131.21731 
   11000   -13093.141   -13093.141   -13263.401   -13263.401    329.38001    329.38001    66942.766    66942.766   -297.60387   -297.60387 
Loop time of 31.7643 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 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    | 31.359     | 31.359     | 31.359     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07293    | 0.07293    | 0.07293    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2906     | 0.2906     | 0.2906     |   0.0 |  0.91
Other   |            | 0.04176    |            |       |  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:  706044 ave 706044 max 706044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706044
Ave neighs/atom = 176.511
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 = 332.559590469351, Press = 0.0874893280998124
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   -13093.141   -13093.141   -13263.401   -13263.401    329.38001    329.38001    66942.766    66942.766   -297.60387   -297.60387 
   12000   -13093.041   -13093.041   -13264.582   -13264.582     331.8573     331.8573    66880.234    66880.234    291.52737    291.52737 
Loop time of 34.1927 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.527 ns/day, 9.498 hours/ns, 29.246 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    | 33.675     | 33.675     | 33.675     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073464   | 0.073464   | 0.073464   |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38264    | 0.38264    | 0.38264    |   0.0 |  1.12
Other   |            | 0.06186    |            |       |  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:  705856 ave 705856 max 705856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705856
Ave neighs/atom = 176.464
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 = 332.649546415477, Press = -1.77557661309216
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   -13093.041   -13093.041   -13264.582   -13264.582     331.8573     331.8573    66880.234    66880.234    291.52737    291.52737 
   13000   -13086.687   -13086.687   -13259.019   -13259.019    333.38877    333.38877    67067.086    67067.086   -1364.2016   -1364.2016 
Loop time of 31.8398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.714 ns/day, 8.844 hours/ns, 31.407 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.272     | 31.272     | 31.272     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13358    | 0.13358    | 0.13358    |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3919     | 0.3919     | 0.3919     |   0.0 |  1.23
Other   |            | 0.04188    |            |       |  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:  706504 ave 706504 max 706504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706504
Ave neighs/atom = 176.626
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 = 332.884850793083, Press = -1.83276930368988
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   -13086.687   -13086.687   -13259.019   -13259.019    333.38877    333.38877    67067.086    67067.086   -1364.2016   -1364.2016 
   14000   -13094.046   -13094.046   -13266.937   -13266.937    334.47068    334.47068    66805.233    66805.233    1067.8736    1067.8736 
Loop time of 35.1075 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.461 ns/day, 9.752 hours/ns, 28.484 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.309     | 34.309     | 34.309     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19799    | 0.19799    | 0.19799    |   0.0 |  0.56
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55895    | 0.55895    | 0.55895    |   0.0 |  1.59
Other   |            | 0.04187    |            |       |  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:  704980 ave 704980 max 704980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704980
Ave neighs/atom = 176.245
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 = 332.941321488356, Press = 3.14028002356089
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   -13094.046   -13094.046   -13266.937   -13266.937    334.47068    334.47068    66805.233    66805.233    1067.8736    1067.8736 
   15000   -13088.931   -13088.931   -13262.825   -13262.825    336.40807    336.40807    66963.179    66963.179   -415.66831   -415.66831 
Loop time of 41.8939 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.062 ns/day, 11.637 hours/ns, 23.870 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.272     | 41.272     | 41.272     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15326    | 0.15326    | 0.15326    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44696    | 0.44696    | 0.44696    |   0.0 |  1.07
Other   |            | 0.02186    |            |       |  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:  707172 ave 707172 max 707172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707172
Ave neighs/atom = 176.793
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 = 332.83560742849, Press = -4.00060676328992
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   -13088.931   -13088.931   -13262.825   -13262.825    336.40807    336.40807    66963.179    66963.179   -415.66831   -415.66831 
   16000   -13087.923   -13087.923   -13260.782   -13260.782    334.40777    334.40777    66920.244    66920.244    182.44127    182.44127 
Loop time of 41.6208 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.076 ns/day, 11.561 hours/ns, 24.026 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.921     | 40.921     | 40.921     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15381    | 0.15381    | 0.15381    |   0.0 |  0.37
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.52394    | 0.52394    | 0.52394    |   0.0 |  1.26
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:  705822 ave 705822 max 705822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705822
Ave neighs/atom = 176.456
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 = 332.788292021496, Press = 2.5752795614312
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   -13087.923   -13087.923   -13260.782   -13260.782    334.40777    334.40777    66920.244    66920.244    182.44127    182.44127 
   17000   -13090.564   -13090.564   -13263.177   -13263.177    333.93019    333.93019    66882.245    66882.245    458.76155    458.76155 
Loop time of 41.5754 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.078 ns/day, 11.549 hours/ns, 24.053 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.927     | 40.927     | 40.927     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15402    | 0.15402    | 0.15402    |   0.0 |  0.37
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.41205    | 0.41205    | 0.41205    |   0.0 |  0.99
Other   |            | 0.08206    |            |       |  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:  706188 ave 706188 max 706188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706188
Ave neighs/atom = 176.547
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 = 332.971997584804, Press = -4.51419330827589
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   -13090.564   -13090.564   -13263.177   -13263.177    333.93019    333.93019    66882.245    66882.245    458.76155    458.76155 
   18000   -13089.578   -13089.578   -13260.173   -13260.173    330.02783    330.02783    66997.613    66997.613   -712.71464   -712.71464 
Loop time of 40.0458 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.158 ns/day, 11.124 hours/ns, 24.971 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    | 39.331     | 39.331     | 39.331     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09381    | 0.09381    | 0.09381    |   0.0 |  0.23
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.57856    | 0.57856    | 0.57856    |   0.0 |  1.44
Other   |            | 0.04195    |            |       |  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:  706478 ave 706478 max 706478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706478
Ave neighs/atom = 176.619
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 = 332.961289478281, Press = 1.12469124339959
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   -13089.578   -13089.578   -13260.173   -13260.173    330.02783    330.02783    66997.613    66997.613   -712.71464   -712.71464 
   19000   -13085.573   -13085.573   -13260.898   -13260.898    339.17714    339.17714    66845.152    66845.152    1130.3449    1130.3449 
Loop time of 45.5815 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.662 hours/ns, 21.939 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.8       | 44.8       | 44.8       |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13463    | 0.13463    | 0.13463    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53461    | 0.53461    | 0.53461    |   0.0 |  1.17
Other   |            | 0.1125     |            |       |  0.25

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:  705608 ave 705608 max 705608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705608
Ave neighs/atom = 176.402
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 = 333.091819180701, Press = -0.628975507237449
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   -13085.573   -13085.573   -13260.898   -13260.898    339.17714    339.17714    66845.152    66845.152    1130.3449    1130.3449 
   20000   -13090.756   -13090.756   -13265.067   -13265.067    337.21692    337.21692    66977.736    66977.736   -754.03143   -754.03143 
Loop time of 45.1685 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.913 ns/day, 12.547 hours/ns, 22.139 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.529     | 44.529     | 44.529     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13499    | 0.13499    | 0.13499    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44218    | 0.44218    | 0.44218    |   0.0 |  0.98
Other   |            | 0.06243    |            |       |  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:  706824 ave 706824 max 706824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706824
Ave neighs/atom = 176.706
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 = 333.107666997783, Press = -1.74877163119381
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   -13090.756   -13090.756   -13265.067   -13265.067    337.21692    337.21692    66977.736    66977.736   -754.03143   -754.03143 
   21000   -13091.104   -13091.104   -13261.832   -13261.832    330.28652    330.28652    66924.256    66924.256     51.87555     51.87555 
Loop time of 45.6932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.891 ns/day, 12.693 hours/ns, 21.885 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.883     | 44.883     | 44.883     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14781    | 0.14781    | 0.14781    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.60045    | 0.60045    | 0.60045    |   0.0 |  1.31
Other   |            | 0.06236    |            |       |  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:  705564 ave 705564 max 705564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705564
Ave neighs/atom = 176.391
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 = 333.216306846101, Press = 0.418430065486623
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   -13091.104   -13091.104   -13261.832   -13261.832    330.28652    330.28652    66924.256    66924.256     51.87555     51.87555 
   22000   -13088.521   -13088.521   -13260.587   -13260.587    332.87292    332.87292    66903.027    66903.027    413.50226    413.50226 
Loop time of 42.9614 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.011 ns/day, 11.934 hours/ns, 23.277 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.255     | 42.255     | 42.255     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16855    | 0.16855    | 0.16855    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4758     | 0.4758     | 0.4758     |   0.0 |  1.11
Other   |            | 0.06231    |            |       |  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:  706130 ave 706130 max 706130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706130
Ave neighs/atom = 176.532
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 = 333.205273008703, Press = -1.43111253143857
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   -13088.521   -13088.521   -13260.587   -13260.587    332.87292    332.87292    66903.027    66903.027    413.50226    413.50226 
   23000   -13094.664   -13094.664   -13261.529   -13261.529    322.81142    322.81142    66975.231    66975.231   -553.06433   -553.06433 
Loop time of 41.9501 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.060 ns/day, 11.653 hours/ns, 23.838 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.371     | 41.371     | 41.371     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17992    | 0.17992    | 0.17992    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35747    | 0.35747    | 0.35747    |   0.0 |  0.85
Other   |            | 0.04121    |            |       |  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:  706502 ave 706502 max 706502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706502
Ave neighs/atom = 176.625
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 = 333.215083694774, Press = -0.420235605400307
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   -13094.664   -13094.664   -13261.529   -13261.529    322.81142    322.81142    66975.231    66975.231   -553.06433   -553.06433 
   24000   -13095.016   -13095.016   -13268.029   -13268.029    334.70557    334.70557    66743.135    66743.135    1713.6645    1713.6645 
Loop time of 42.6822 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.024 ns/day, 11.856 hours/ns, 23.429 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.891     | 41.891     | 41.891     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093804   | 0.093804   | 0.093804   |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59481    | 0.59481    | 0.59481    |   0.0 |  1.39
Other   |            | 0.1027     |            |       |  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:  705632 ave 705632 max 705632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705632
Ave neighs/atom = 176.408
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 = 333.169780944636, Press = -0.415064305082598
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   -13095.016   -13095.016   -13268.029   -13268.029    334.70557    334.70557    66743.135    66743.135    1713.6645    1713.6645 
   25000   -13090.183   -13090.183   -13263.285   -13263.285     334.8773     334.8773    67073.488    67073.488   -1715.6028   -1715.6028 
Loop time of 39.4379 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.191 ns/day, 10.955 hours/ns, 25.356 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.786     | 38.786     | 38.786     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1344     | 0.1344     | 0.1344     |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43536    | 0.43536    | 0.43536    |   0.0 |  1.10
Other   |            | 0.08241    |            |       |  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:  707622 ave 707622 max 707622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707622
Ave neighs/atom = 176.905
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 = 333.154400468568, Press = -1.95963833998153
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   -13090.183   -13090.183   -13263.285   -13263.285     334.8773     334.8773    67073.488    67073.488   -1715.6028   -1715.6028 
   26000   -13087.279   -13087.279   -13259.887   -13259.887    333.92125    333.92125    66853.843    66853.843    1045.4447    1045.4447 
Loop time of 39.6989 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.176 ns/day, 11.027 hours/ns, 25.190 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.045     | 39.045     | 39.045     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13465    | 0.13465    | 0.13465    |   0.0 |  0.34
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.49522    | 0.49522    | 0.49522    |   0.0 |  1.25
Other   |            | 0.02358    |            |       |  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:  704986 ave 704986 max 704986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704986
Ave neighs/atom = 176.246
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 = 333.178396393446, Press = 1.28326326560697
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   -13087.279   -13087.279   -13259.887   -13259.887    333.92125    333.92125    66853.843    66853.843    1045.4447    1045.4447 
   27000   -13093.775   -13093.775    -13265.51    -13265.51    332.23343    332.23343    66947.047    66947.047   -484.19945   -484.19945 
Loop time of 37.535 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.302 ns/day, 10.426 hours/ns, 26.642 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.014     | 37.014     | 37.014     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12416    | 0.12416    | 0.12416    |   0.0 |  0.33
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.29448    | 0.29448    | 0.29448    |   0.0 |  0.78
Other   |            | 0.1024     |            |       |  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:  706532 ave 706532 max 706532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706532
Ave neighs/atom = 176.633
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 = 333.196372101129, Press = -1.42735695306897
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   -13093.775   -13093.775    -13265.51    -13265.51    332.23343    332.23343    66947.047    66947.047   -484.19945   -484.19945 
   28000   -13089.329   -13089.329   -13260.336   -13260.336    330.82304    330.82304    66917.517    66917.517    293.05639    293.05639 
Loop time of 38.4236 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.249 ns/day, 10.673 hours/ns, 26.026 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    | 37.722     | 37.722     | 37.722     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19501    | 0.19501    | 0.19501    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46441    | 0.46441    | 0.46441    |   0.0 |  1.21
Other   |            | 0.04231    |            |       |  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:  706102 ave 706102 max 706102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706102
Ave neighs/atom = 176.525
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 = 333.177556959387, Press = 1.19868793943988
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   -13089.329   -13089.329   -13260.336   -13260.336    330.82304    330.82304    66917.517    66917.517    293.05639    293.05639 
   29000   -13091.323   -13091.323   -13261.918   -13261.918    330.02913    330.02913    66893.164    66893.164    428.66327    428.66327 
Loop time of 37.3563 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.313 ns/day, 10.377 hours/ns, 26.769 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.764     | 36.764     | 36.764     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17469    | 0.17469    | 0.17469    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35478    | 0.35478    | 0.35478    |   0.0 |  0.95
Other   |            | 0.06235    |            |       |  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:  706180 ave 706180 max 706180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706180
Ave neighs/atom = 176.545
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 = 333.152606609186, Press = -1.72865786729296
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   -13091.323   -13091.323   -13261.918   -13261.918    330.02913    330.02913    66893.164    66893.164    428.66327    428.66327 
   30000   -13085.336   -13085.336   -13259.512   -13259.512    336.95601    336.95601    66969.145    66969.145   -246.75822   -246.75822 
Loop time of 35.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.466 ns/day, 9.731 hours/ns, 28.545 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.421     | 34.421     | 34.421     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15423    | 0.15423    | 0.15423    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41424    | 0.41424    | 0.41424    |   0.0 |  1.18
Other   |            | 0.04226    |            |       |  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:  706188 ave 706188 max 706188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706188
Ave neighs/atom = 176.547
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 = 333.163544151018, Press = 0.252743903315101
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   -13085.336   -13085.336   -13259.512   -13259.512    336.95601    336.95601    66969.145    66969.145   -246.75822   -246.75822 
   31000   -13094.111   -13094.111   -13266.383   -13266.383    333.27248    333.27248    66898.254    66898.254    48.563035    48.563035 
Loop time of 33.8166 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.555 ns/day, 9.394 hours/ns, 29.571 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.316     | 33.316     | 33.316     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094144   | 0.094144   | 0.094144   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29322    | 0.29322    | 0.29322    |   0.0 |  0.87
Other   |            | 0.1136     |            |       |  0.34

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:  705692 ave 705692 max 705692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705692
Ave neighs/atom = 176.423
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.171081113421, Press = -0.474012843975653
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   -13094.111   -13094.111   -13266.383   -13266.383    333.27248    333.27248    66898.254    66898.254    48.563035    48.563035 
   32000   -13089.826   -13089.826   -13261.856   -13261.856     332.8042     332.8042    66918.823    66918.823    137.79591    137.79591 
Loop time of 33.5144 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.578 ns/day, 9.310 hours/ns, 29.838 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.011     | 33.011     | 33.011     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093764   | 0.093764   | 0.093764   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3872     | 0.3872     | 0.3872     |   0.0 |  1.16
Other   |            | 0.02207    |            |       |  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:  706190 ave 706190 max 706190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706190
Ave neighs/atom = 176.548
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 = 333.182536992404, Press = -0.335343190860043
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   -13089.826   -13089.826   -13261.856   -13261.856     332.8042     332.8042    66918.823    66918.823    137.79591    137.79591 
   33000   -13089.152   -13089.152   -13259.455   -13259.455    329.46285    329.46285    66958.906    66958.906   -149.64759   -149.64759 
Loop time of 33.8578 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.552 ns/day, 9.405 hours/ns, 29.535 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.312     | 33.312     | 33.312     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12473    | 0.12473    | 0.12473    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36831    | 0.36831    | 0.36831    |   0.0 |  1.09
Other   |            | 0.0528     |            |       |  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:  706166 ave 706166 max 706166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706166
Ave neighs/atom = 176.542
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
66926.2625345318

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0