# 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 4.05000014603138*${_u_distance}
variable latticeconst_converted equal 4.05000014603138*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000014603138
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000462055 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_PunYamakovMishin_2013_NiAlCo__MO_826591359508_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 66430.1321858394    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1321858394/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1321858394/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1321858394/(1*1*${_u_distance})
variable      V0_metal equal 66430.1321858394/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1321858394*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1321858394 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 = 8.49954
  ghost atom cutoff = 8.49954
  binsize = 4.24977, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.49954
      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   -13267.791   -13267.791       -13440       -13440       333.15       333.15    66430.132    66430.132    2768.9374    2768.9374 
    1000   -13086.556   -13086.556   -13270.588   -13270.588    356.02226    356.02226    67294.797    67294.797   -50.742971   -50.742971 
Loop time of 20.5307 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.208 ns/day, 5.703 hours/ns, 48.708 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.228     | 20.228     | 20.228     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053539   | 0.053539   | 0.053539   |   0.0 |  0.26
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.2079     | 0.2079     | 0.2079     |   0.0 |  1.01
Other   |            | 0.04161    |            |       |  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:  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   -13086.556   -13086.556   -13270.588   -13270.588    356.02226    356.02226    67294.797    67294.797   -50.742971   -50.742971 
    2000   -13097.468   -13097.468   -13268.033   -13268.033    329.96934    329.96934    67332.795    67332.795   -901.89407   -901.89407 
Loop time of 20.8449 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.145 ns/day, 5.790 hours/ns, 47.973 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.533     | 20.533     | 20.533     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054412   | 0.054412   | 0.054412   |   0.0 |  0.26
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.21587    | 0.21587    | 0.21587    |   0.0 |  1.04
Other   |            | 0.04182    |            |       |  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:  585118 ave 585118 max 585118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585118
Ave neighs/atom = 146.28
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   -13097.468   -13097.468   -13268.033   -13268.033    329.96934    329.96934    67332.795    67332.795   -901.89407   -901.89407 
    3000   -13096.379   -13096.379   -13267.822   -13267.822    331.66883    331.66883    67279.055    67279.055   -85.124226   -85.124226 
Loop time of 22.0112 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.925 ns/day, 6.114 hours/ns, 45.432 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.628     | 21.628     | 21.628     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13445    | 0.13445    | 0.13445    |   0.0 |  0.61
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.22725    | 0.22725    | 0.22725    |   0.0 |  1.03
Other   |            | 0.02156    |            |       |  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:  585800 ave 585800 max 585800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585800
Ave neighs/atom = 146.45
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   -13096.379   -13096.379   -13267.822   -13267.822    331.66883    331.66883    67279.055    67279.055   -85.124226   -85.124226 
    4000   -13092.227   -13092.227   -13266.477   -13266.477    337.09926    337.09926    67244.676    67244.676    429.96365    429.96365 
Loop time of 21.8105 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.961 ns/day, 6.058 hours/ns, 45.849 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.506     | 21.506     | 21.506     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054237   | 0.054237   | 0.054237   |   0.0 |  0.25
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.20814    | 0.20814    | 0.20814    |   0.0 |  0.95
Other   |            | 0.04187    |            |       |  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:  585706 ave 585706 max 585706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585706
Ave neighs/atom = 146.427
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   -13092.227   -13092.227   -13266.477   -13266.477    337.09926    337.09926    67244.676    67244.676    429.96365    429.96365 
    5000   -13098.485   -13098.485   -13266.879   -13266.879    325.76966    325.76966    67275.638    67275.638   -59.750287   -59.750287 
Loop time of 19.0687 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.531 ns/day, 5.297 hours/ns, 52.442 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.745     | 18.745     | 18.745     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073878   | 0.073878   | 0.073878   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.228      | 0.228      | 0.228      |   0.0 |  1.20
Other   |            | 0.02181    |            |       |  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:  586560 ave 586560 max 586560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586560
Ave neighs/atom = 146.64
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 = 329.842578542685, Press = -545.824960243918
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   -13098.485   -13098.485   -13266.879   -13266.879    325.76966    325.76966    67275.638    67275.638   -59.750287   -59.750287 
    6000   -13091.912   -13091.912   -13264.516   -13264.516    333.91388    333.91388    67382.008    67382.008   -1090.6123   -1090.6123 
Loop time of 19.1104 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.521 ns/day, 5.308 hours/ns, 52.328 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.823     | 18.823     | 18.823     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073647   | 0.073647   | 0.073647   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.19238    | 0.19238    | 0.19238    |   0.0 |  1.01
Other   |            | 0.02171    |            |       |  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:  586126 ave 586126 max 586126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586126
Ave neighs/atom = 146.531
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 = 332.794936637125, Press = -17.8237415772188
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   -13091.912   -13091.912   -13264.516   -13264.516    333.91388    333.91388    67382.008    67382.008   -1090.6123   -1090.6123 
    7000   -13098.963   -13098.963   -13271.071   -13271.071    332.95372    332.95372    67229.028    67229.028    318.87064    318.87064 
Loop time of 20.7313 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.168 ns/day, 5.759 hours/ns, 48.236 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.37      | 20.37      | 20.37      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074347   | 0.074347   | 0.074347   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24463    | 0.24463    | 0.24463    |   0.0 |  1.18
Other   |            | 0.04197    |            |       |  0.20

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:  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 = 333.095194230882, Press = 16.5873862141846
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   -13098.963   -13098.963   -13271.071   -13271.071    332.95372    332.95372    67229.028    67229.028    318.87064    318.87064 
    8000   -13094.155   -13094.155    -13266.38    -13266.38    333.17957    333.17957    67192.509    67192.509    1048.5759    1048.5759 
Loop time of 19.6762 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.391 ns/day, 5.466 hours/ns, 50.823 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.346     | 19.346     | 19.346     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053603   | 0.053603   | 0.053603   |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2122     | 0.2122     | 0.2122     |   0.0 |  1.08
Other   |            | 0.06422    |            |       |  0.33

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:  586400 ave 586400 max 586400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586400
Ave neighs/atom = 146.6
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 = 333.207591445283, Press = -12.5823915882398
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   -13094.155   -13094.155    -13266.38    -13266.38    333.17957    333.17957    67192.509    67192.509    1048.5759    1048.5759 
    9000   -13096.376   -13096.376   -13266.971   -13266.971    330.02621    330.02621    67285.626    67285.626   -188.73497   -188.73497 
Loop time of 19.4357 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.445 ns/day, 5.399 hours/ns, 51.452 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.094     | 19.094     | 19.094     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074042   | 0.074042   | 0.074042   |   0.0 |  0.38
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.24646    | 0.24646    | 0.24646    |   0.0 |  1.27
Other   |            | 0.02153    |            |       |  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:  587288 ave 587288 max 587288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587288
Ave neighs/atom = 146.822
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 = 332.580486616642, Press = -12.2866181687008
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   -13096.376   -13096.376   -13266.971   -13266.971    330.02621    330.02621    67285.626    67285.626   -188.73497   -188.73497 
   10000   -13099.914   -13099.914   -13267.305   -13267.305    323.82977    323.82977      67312.7      67312.7    -566.0748    -566.0748 
Loop time of 16.8549 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.126 ns/day, 4.682 hours/ns, 59.330 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.565     | 16.565     | 16.565     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074024   | 0.074024   | 0.074024   |   0.0 |  0.44
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.19402    | 0.19402    | 0.19402    |   0.0 |  1.15
Other   |            | 0.0215     |            |       |  0.13

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:  586452 ave 586452 max 586452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586452
Ave neighs/atom = 146.613
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 = 332.507535243134, Press = -4.2451704409
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   -13099.914   -13099.914   -13267.305   -13267.305    323.82977    323.82977      67312.7      67312.7    -566.0748    -566.0748 
   11000   -13093.384   -13093.384   -13267.321   -13267.321    336.49371    336.49371    67237.243    67237.243    522.83971    522.83971 
Loop time of 18.8716 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.578 ns/day, 5.242 hours/ns, 52.990 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.584     | 18.584     | 18.584     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073727   | 0.073727   | 0.073727   |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19226    | 0.19226    | 0.19226    |   0.0 |  1.02
Other   |            | 0.02145    |            |       |  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:  586156 ave 586156 max 586156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586156
Ave neighs/atom = 146.539
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 = 332.547846437417, Press = 1.87816168721322
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   -13093.384   -13093.384   -13267.321   -13267.321    336.49371    336.49371    67237.243    67237.243    522.83971    522.83971 
   12000   -13087.296   -13087.296   -13262.182   -13262.182    338.32814    338.32814    67156.537    67156.537    1858.8893    1858.8893 
Loop time of 20.3203 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.252 ns/day, 5.645 hours/ns, 49.212 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.972     | 19.972     | 19.972     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074108   | 0.074108   | 0.074108   |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25288    | 0.25288    | 0.25288    |   0.0 |  1.24
Other   |            | 0.02145    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  586914 ave 586914 max 586914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586914
Ave neighs/atom = 146.728
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 = 332.980341026882, Press = -7.99008048980845
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   -13087.296   -13087.296   -13262.182   -13262.182    338.32814    338.32814    67156.537    67156.537    1858.8893    1858.8893 
   13000   -13097.214   -13097.214   -13269.983   -13269.983    334.23424    334.23424    67360.856    67360.856   -1173.3193   -1173.3193 
Loop time of 22.0167 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.924 ns/day, 6.116 hours/ns, 45.420 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.648     | 21.648     | 21.648     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0736     | 0.0736     | 0.0736     |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.23349    | 0.23349    | 0.23349    |   0.0 |  1.06
Other   |            | 0.06161    |            |       |  0.28

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:  587996 ave 587996 max 587996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587996
Ave neighs/atom = 146.999
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 = 333.112019541866, Press = -8.73946752898372
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   -13097.214   -13097.214   -13269.983   -13269.983    334.23424    334.23424    67360.856    67360.856   -1173.3193   -1173.3193 
   14000   -13092.056   -13092.056   -13265.742   -13265.742    336.00639    336.00639    67341.415    67341.415   -646.59345   -646.59345 
Loop time of 19.5941 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.409 ns/day, 5.443 hours/ns, 51.036 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.268     | 19.268     | 19.268     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073087   | 0.073087   | 0.073087   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23193    | 0.23193    | 0.23193    |   0.0 |  1.18
Other   |            | 0.02135    |            |       |  0.11

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:  585180 ave 585180 max 585180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585180
Ave neighs/atom = 146.295
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 = 333.387880401396, Press = -1.59122637415346
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   -13092.056   -13092.056   -13265.742   -13265.742    336.00639    336.00639    67341.415    67341.415   -646.59345   -646.59345 
   15000   -13093.198   -13093.198   -13264.994   -13264.994    332.35132    332.35132    67259.108    67259.108    242.64755    242.64755 
Loop time of 21.0801 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.099 ns/day, 5.856 hours/ns, 47.438 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.783     | 20.783     | 20.783     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063277   | 0.063277   | 0.063277   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21221    | 0.21221    | 0.21221    |   0.0 |  1.01
Other   |            | 0.02141    |            |       |  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:  585742 ave 585742 max 585742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585742
Ave neighs/atom = 146.435
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 = 333.415413575622, Press = -0.159589369550148
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   -13093.198   -13093.198   -13264.994   -13264.994    332.35132    332.35132    67259.108    67259.108    242.64755    242.64755 
   16000   -13098.248   -13098.248    -13268.14    -13268.14    328.66721    328.66721    67215.797    67215.797    626.19781    626.19781 
Loop time of 20.2704 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.262 ns/day, 5.631 hours/ns, 49.333 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.819     | 19.819     | 19.819     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092411   | 0.092411   | 0.092411   |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33753    | 0.33753    | 0.33753    |   0.0 |  1.67
Other   |            | 0.02121    |            |       |  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:  587076 ave 587076 max 587076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587076
Ave neighs/atom = 146.769
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 = 333.431502427077, Press = -2.81828717115842
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   -13098.248   -13098.248    -13268.14    -13268.14    328.66721    328.66721    67215.797    67215.797    626.19781    626.19781 
   17000   -13093.643   -13093.643   -13264.712   -13264.712    330.94456    330.94456    67318.273    67318.273   -346.98599   -346.98599 
Loop time of 19.1086 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.522 ns/day, 5.308 hours/ns, 52.333 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.781     | 18.781     | 18.781     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074297   | 0.074297   | 0.074297   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21165    | 0.21165    | 0.21165    |   0.0 |  1.11
Other   |            | 0.04155    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  586646 ave 586646 max 586646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586646
Ave neighs/atom = 146.661
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 = 333.305678819093, Press = -4.82006167801595
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   -13093.643   -13093.643   -13264.712   -13264.712    330.94456    330.94456    67318.273    67318.273   -346.98599   -346.98599 
   18000   -13100.427   -13100.427   -13269.996   -13269.996    328.04141    328.04141     67390.33     67390.33   -1620.7919   -1620.7919 
Loop time of 19.1087 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.522 ns/day, 5.308 hours/ns, 52.332 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.802     | 18.802     | 18.802     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073618   | 0.073618   | 0.073618   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21119    | 0.21119    | 0.21119    |   0.0 |  1.11
Other   |            | 0.0214     |            |       |  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:  586414 ave 586414 max 586414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586414
Ave neighs/atom = 146.603
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 = 333.148088400607, Press = -0.709748518636263
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   -13100.427   -13100.427   -13269.996   -13269.996    328.04141    328.04141     67390.33     67390.33   -1620.7919   -1620.7919 
   19000   -13099.058   -13099.058   -13269.242   -13269.242     329.2334     329.2334    67223.747    67223.747    390.25799    390.25799 
Loop time of 24.5075 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.525 ns/day, 6.808 hours/ns, 40.804 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.991     | 23.991     | 23.991     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14384    | 0.14384    | 0.14384    |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35107    | 0.35107    | 0.35107    |   0.0 |  1.43
Other   |            | 0.02137    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  585010 ave 585010 max 585010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585010
Ave neighs/atom = 146.252
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 = 333.127316700064, Press = 0.652820909204866
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   -13099.058   -13099.058   -13269.242   -13269.242     329.2334     329.2334    67223.747    67223.747    390.25799    390.25799 
   20000   -13094.497   -13094.497   -13265.679   -13265.679    331.16291    331.16291    67203.112    67203.112    882.53065    882.53065 
Loop time of 29.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.916 ns/day, 8.231 hours/ns, 33.747 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.086     | 29.086     | 29.086     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15372    | 0.15372    | 0.15372    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35051    | 0.35051    | 0.35051    |   0.0 |  1.18
Other   |            | 0.04141    |            |       |  0.14

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:  587010 ave 587010 max 587010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587010
Ave neighs/atom = 146.752
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 = 333.040506713853, Press = -1.89964215334535
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   -13094.497   -13094.497   -13265.679   -13265.679    331.16291    331.16291    67203.112    67203.112    882.53065    882.53065 
   21000   -13095.545   -13095.545   -13265.634   -13265.634    329.04892    329.04892     67299.48     67299.48   -215.96419   -215.96419 
Loop time of 29.2441 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.954 ns/day, 8.123 hours/ns, 34.195 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.73      | 28.73      | 28.73      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13349    | 0.13349    | 0.13349    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33972    | 0.33972    | 0.33972    |   0.0 |  1.16
Other   |            | 0.04125    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  587808 ave 587808 max 587808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587808
Ave neighs/atom = 146.952
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 = 333.070931357921, Press = -2.7873267051818
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   -13095.545   -13095.545   -13265.634   -13265.634    329.04892    329.04892     67299.48     67299.48   -215.96419   -215.96419 
   22000   -13098.314   -13098.314   -13269.566   -13269.566    331.29897    331.29897    67307.917    67307.917   -524.65761   -524.65761 
Loop time of 30.2568 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.856 ns/day, 8.405 hours/ns, 33.050 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    | 29.889     | 29.889     | 29.889     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11406    | 0.11406    | 0.11406    |   0.0 |  0.38
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.19864    | 0.19864    | 0.19864    |   0.0 |  0.66
Other   |            | 0.05553    |            |       |  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:  586888 ave 586888 max 586888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586888
Ave neighs/atom = 146.722
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 = 333.070046751431, Press = -1.53894781344492
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   -13098.314   -13098.314   -13269.566   -13269.566    331.29897    331.29897    67307.917    67307.917   -524.65761   -524.65761 
   23000   -13097.884   -13097.884   -13267.879   -13267.879     328.8674     328.8674    67269.431    67269.431   -14.980494   -14.980494 
Loop time of 30.0833 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.872 ns/day, 8.356 hours/ns, 33.241 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.478     | 29.478     | 29.478     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13364    | 0.13364    | 0.13364    |   0.0 |  0.44
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45081    | 0.45081    | 0.45081    |   0.0 |  1.50
Other   |            | 0.02127    |            |       |  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:  586076 ave 586076 max 586076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586076
Ave neighs/atom = 146.519
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 = 333.046676964744, Press = -0.222455459577382
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   -13097.884   -13097.884   -13267.879   -13267.879     328.8674     328.8674    67269.431    67269.431   -14.980494   -14.980494 
   24000   -13092.376   -13092.376    -13265.82    -13265.82    335.53923    335.53923    67270.939    67270.939    95.621695    95.621695 
Loop time of 29.1119 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.968 ns/day, 8.087 hours/ns, 34.350 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.667     | 28.667     | 28.667     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11345    | 0.11345    | 0.11345    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28974    | 0.28974    | 0.28974    |   0.0 |  1.00
Other   |            | 0.04131    |            |       |  0.14

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:  586302 ave 586302 max 586302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586302
Ave neighs/atom = 146.576
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 = 333.109178825236, Press = -0.888230988988445
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   -13092.376   -13092.376    -13265.82    -13265.82    335.53923    335.53923    67270.939    67270.939    95.621695    95.621695 
   25000    -13096.43    -13096.43   -13270.257   -13270.257    336.28141    336.28141    67234.603    67234.603    339.46494    339.46494 
Loop time of 28.2794 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.055 ns/day, 7.855 hours/ns, 35.361 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.744     | 27.744     | 27.744     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093659   | 0.093659   | 0.093659   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42057    | 0.42057    | 0.42057    |   0.0 |  1.49
Other   |            | 0.02126    |            |       |  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:  586956 ave 586956 max 586956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586956
Ave neighs/atom = 146.739
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 = 333.110737104663, Press = -1.47238303479405
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    -13096.43    -13096.43   -13270.257   -13270.257    336.28141    336.28141    67234.603    67234.603    339.46494    339.46494 
   26000   -13094.205   -13094.205    -13267.06    -13267.06    334.40002    334.40002     67335.97     67335.97   -700.92109   -700.92109 
Loop time of 21.9179 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.942 ns/day, 6.088 hours/ns, 45.625 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.561     | 21.561     | 21.561     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09417    | 0.09417    | 0.09417    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22176    | 0.22176    | 0.22176    |   0.0 |  1.01
Other   |            | 0.04131    |            |       |  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:  587280 ave 587280 max 587280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587280
Ave neighs/atom = 146.82
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 = 333.205199492665, Press = -2.72220633188067
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   -13094.205   -13094.205    -13267.06    -13267.06    334.40002    334.40002     67335.97     67335.97   -700.92109   -700.92109 
   27000   -13097.011   -13097.011   -13266.234   -13266.234    327.37326    327.37326    67355.192    67355.192   -1032.2233   -1032.2233 
Loop time of 27.7787 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.110 ns/day, 7.716 hours/ns, 35.999 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.287     | 27.287     | 27.287     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059542   | 0.059542   | 0.059542   |   0.0 |  0.21
Output  | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 |   0.0 |  0.00
Modify  | 0.41049    | 0.41049    | 0.41049    |   0.0 |  1.48
Other   |            | 0.02155    |            |       |  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:  585632 ave 585632 max 585632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585632
Ave neighs/atom = 146.408
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"
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
67273.97457657

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0