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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.865948021411896*${_u_distance}
variable latticeconst_converted equal 2.865948021411896*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8659480214119
Lattice spacing in x,y,z = 2.86595 2.86595 2.86595
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000480175 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23539.9170697229    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23539.9170697229/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23539.9170697229/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23539.9170697229/(1*1*${_u_distance})
variable      V0_metal equal 23539.9170697229/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23539.9170697229*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23539.9170697229 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 = 7.54989
  ghost atom cutoff = 7.54989
  binsize = 3.77495, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.54989
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8493.9136   -8493.9136   -8579.9965   -8579.9965       333.15       333.15    23539.917    23539.917    3906.0298    3906.0298 
    1000   -8405.5606   -8405.5606   -8490.7277   -8490.7277    329.60555    329.60555    23833.789    23833.789   -2870.2714   -2870.2714 
Loop time of 17.9165 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.822 ns/day, 4.977 hours/ns, 55.815 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.406     | 17.406     | 17.406     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10799    | 0.10799    | 0.10799    |   0.0 |  0.60
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30833    | 0.30833    | 0.30833    |   0.0 |  1.72
Other   |            | 0.09387    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8405.5606   -8405.5606   -8490.7277   -8490.7277    329.60555    329.60555    23833.789    23833.789   -2870.2714   -2870.2714 
    2000   -8404.6058   -8404.6058   -8488.3289   -8488.3289    324.01718    324.01718    23777.654    23777.654    1043.1695    1043.1695 
Loop time of 18.4745 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.677 ns/day, 5.132 hours/ns, 54.129 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.843     | 17.843     | 17.843     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1874     | 0.1874     | 0.1874     |   0.0 |  1.01
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36968    | 0.36968    | 0.36968    |   0.0 |  2.00
Other   |            | 0.07437    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321094 ave 321094 max 321094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321094
Ave neighs/atom = 160.547
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8404.6058   -8404.6058   -8488.3289   -8488.3289    324.01718    324.01718    23777.654    23777.654    1043.1695    1043.1695 
    3000   -8407.4823   -8407.4823   -8491.4451   -8491.4451     324.9448     324.9448    23811.476    23811.476   -1627.8969   -1627.8969 
Loop time of 20.3039 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.255 ns/day, 5.640 hours/ns, 49.252 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.856     | 19.856     | 19.856     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10663    | 0.10663    | 0.10663    |   0.0 |  0.53
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.30721    | 0.30721    | 0.30721    |   0.0 |  1.51
Other   |            | 0.03409    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321864 ave 321864 max 321864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321864
Ave neighs/atom = 160.932
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8407.4823   -8407.4823   -8491.4451   -8491.4451     324.9448     324.9448    23811.476    23811.476   -1627.8969   -1627.8969 
    4000    -8403.253    -8403.253    -8488.934    -8488.934    331.59411    331.59411    23800.919    23800.919   -621.89542   -621.89542 
Loop time of 20.011 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.318 ns/day, 5.559 hours/ns, 49.973 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.653     | 19.653     | 19.653     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15727    | 0.15727    | 0.15727    |   0.0 |  0.79
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18656    | 0.18656    | 0.18656    |   0.0 |  0.93
Other   |            | 0.01368    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321228 ave 321228 max 321228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321228
Ave neighs/atom = 160.614
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8403.253    -8403.253    -8488.934    -8488.934    331.59411    331.59411    23800.919    23800.919   -621.89542   -621.89542 
    5000   -8407.7548   -8407.7548   -8494.2472   -8494.2472    334.73447    334.73447    23776.454    23776.454    833.77397    833.77397 
Loop time of 18.2686 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.729 ns/day, 5.075 hours/ns, 54.739 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.87      | 17.87      | 17.87      |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10654    | 0.10654    | 0.10654    |   0.0 |  0.58
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25834    | 0.25834    | 0.25834    |   0.0 |  1.41
Other   |            | 0.03372    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321556 ave 321556 max 321556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321556
Ave neighs/atom = 160.778
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 = 332.628451400804, Press = -782.121196925536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8407.7548   -8407.7548   -8494.2472   -8494.2472    334.73447    334.73447    23776.454    23776.454    833.77397    833.77397 
    6000   -8403.0048   -8403.0048   -8492.8438   -8492.8438      347.686      347.686    23818.866    23818.866    -1816.338    -1816.338 
Loop time of 18.6334 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.637 ns/day, 5.176 hours/ns, 53.667 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.23      | 18.23      | 18.23      |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13723    | 0.13723    | 0.13723    |   0.0 |  0.74
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21212    | 0.21212    | 0.21212    |   0.0 |  1.14
Other   |            | 0.05367    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  322546 ave 322546 max 322546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322546
Ave neighs/atom = 161.273
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.167706755308, Press = -39.6696196494679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8403.0048   -8403.0048   -8492.8438   -8492.8438      347.686      347.686    23818.866    23818.866    -1816.338    -1816.338 
    7000   -8411.7461   -8411.7461   -8492.8956   -8492.8956    314.05686    314.05686     23724.33     23724.33    4109.9998    4109.9998 
Loop time of 18.0214 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.794 ns/day, 5.006 hours/ns, 55.490 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.617     | 17.617     | 17.617     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076633   | 0.076633   | 0.076633   |   0.0 |  0.43
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.29382    | 0.29382    | 0.29382    |   0.0 |  1.63
Other   |            | 0.03409    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321646 ave 321646 max 321646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321646
Ave neighs/atom = 160.823
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.430606225604, Press = -33.0976712013745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8411.7461   -8411.7461   -8492.8956   -8492.8956    314.05686    314.05686     23724.33     23724.33    4109.9998    4109.9998 
    8000   -8404.7221   -8404.7221   -8489.3972   -8489.3972    327.70161    327.70161    23842.551    23842.551   -3284.3118   -3284.3118 
Loop time of 18.0852 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.777 ns/day, 5.024 hours/ns, 55.294 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.761     | 17.761     | 17.761     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056743   | 0.056743   | 0.056743   |   0.0 |  0.31
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21333    | 0.21333    | 0.21333    |   0.0 |  1.18
Other   |            | 0.05389    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323142 ave 323142 max 323142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323142
Ave neighs/atom = 161.571
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.27767774585, Press = -23.3401001227373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8404.7221   -8404.7221   -8489.3972   -8489.3972    327.70161    327.70161    23842.551    23842.551   -3284.3118   -3284.3118 
    9000   -8408.2387   -8408.2387   -8493.1196   -8493.1196    328.49769    328.49769    23771.357    23771.357     836.2119     836.2119 
Loop time of 18.0385 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.790 ns/day, 5.011 hours/ns, 55.437 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.612     | 17.612     | 17.612     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057242   | 0.057242   | 0.057242   |   0.0 |  0.32
Output  | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 |   0.0 |  0.00
Modify  | 0.31481    | 0.31481    | 0.31481    |   0.0 |  1.75
Other   |            | 0.05391    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  320628 ave 320628 max 320628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320628
Ave neighs/atom = 160.314
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.258043402252, Press = 1.0179862418246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8408.2387   -8408.2387   -8493.1196   -8493.1196    328.49769    328.49769    23771.357    23771.357     836.2119     836.2119 
   10000   -8404.0817   -8404.0817   -8490.4347   -8490.4347    334.19519    334.19519    23796.827    23796.827   -253.90001   -253.90001 
Loop time of 17.6998 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.881 ns/day, 4.917 hours/ns, 56.498 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.399     | 17.399     | 17.399     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036053   | 0.036053   | 0.036053   |   0.0 |  0.20
Output  | 9.203e-05  | 9.203e-05  | 9.203e-05  |   0.0 |  0.00
Modify  | 0.2512     | 0.2512     | 0.2512     |   0.0 |  1.42
Other   |            | 0.0133     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  322656 ave 322656 max 322656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322656
Ave neighs/atom = 161.328
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.673849810477, Press = -15.7193254363664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8404.0817   -8404.0817   -8490.4347   -8490.4347    334.19519    334.19519    23796.827    23796.827   -253.90001   -253.90001 
   11000    -8405.167    -8405.167   -8491.0927   -8491.0927     332.5411     332.5411    23790.238    23790.238    34.675285    34.675285 
Loop time of 17.072 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.061 ns/day, 4.742 hours/ns, 58.575 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.725     | 16.725     | 16.725     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056139   | 0.056139   | 0.056139   |   0.0 |  0.33
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.25749    | 0.25749    | 0.25749    |   0.0 |  1.51
Other   |            | 0.03373    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  322008 ave 322008 max 322008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322008
Ave neighs/atom = 161.004
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 = 332.102788194593, Press = -9.53198198472644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -8405.167    -8405.167   -8491.0927   -8491.0927     332.5411     332.5411    23790.238    23790.238    34.675285    34.675285 
   12000   -8403.7429   -8403.7429   -8490.1278   -8490.1278    334.31852    334.31852    23794.089    23794.089    132.43746    132.43746 
Loop time of 17.1503 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.038 ns/day, 4.764 hours/ns, 58.308 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.688     | 16.688     | 16.688     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10674    | 0.10674    | 0.10674    |   0.0 |  0.62
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30151    | 0.30151    | 0.30151    |   0.0 |  1.76
Other   |            | 0.05375    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321826 ave 321826 max 321826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321826
Ave neighs/atom = 160.913
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 = 332.786162127558, Press = -9.03488139374145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8403.7429   -8403.7429   -8490.1278   -8490.1278    334.31852    334.31852    23794.089    23794.089    132.43746    132.43746 
   13000   -8405.1946   -8405.1946   -8490.8726   -8490.8726    331.58277    331.58277    23798.622    23798.622   -105.65533   -105.65533 
Loop time of 17.786 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.858 ns/day, 4.941 hours/ns, 56.224 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.534     | 17.534     | 17.534     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076567   | 0.076567   | 0.076567   |   0.0 |  0.43
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.16175    | 0.16175    | 0.16175    |   0.0 |  0.91
Other   |            | 0.01345    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321588 ave 321588 max 321588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321588
Ave neighs/atom = 160.794
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 = 332.89429465855, Press = -4.80764882733459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8405.1946   -8405.1946   -8490.8726   -8490.8726    331.58277    331.58277    23798.622    23798.622   -105.65533   -105.65533 
   14000     -8408.24     -8408.24   -8492.5731   -8492.5731    326.37774    326.37774    23758.647    23758.647    2182.3605    2182.3605 
Loop time of 17.2629 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.005 ns/day, 4.795 hours/ns, 57.928 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.85      | 16.85      | 16.85      |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15705    | 0.15705    | 0.15705    |   0.0 |  0.91
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18194    | 0.18194    | 0.18194    |   0.0 |  1.05
Other   |            | 0.07415    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321760 ave 321760 max 321760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321760
Ave neighs/atom = 160.88
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 = 333.173616350976, Press = -5.76254683004464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -8408.24     -8408.24   -8492.5731   -8492.5731    326.37774    326.37774    23758.647    23758.647    2182.3605    2182.3605 
   15000   -8402.1097   -8402.1097   -8489.4149   -8489.4149    337.88003    337.88003    23833.327    23833.327   -2642.5041   -2642.5041 
Loop time of 15.5263 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.565 ns/day, 4.313 hours/ns, 64.407 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.153     | 15.153     | 15.153     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15404    | 0.15404    | 0.15404    |   0.0 |  0.99
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.19128    | 0.19128    | 0.19128    |   0.0 |  1.23
Other   |            | 0.02843    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323204 ave 323204 max 323204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323204
Ave neighs/atom = 161.602
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 = 333.230719583883, Press = -10.2799545298107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8402.1097   -8402.1097   -8489.4149   -8489.4149    337.88003    337.88003    23833.327    23833.327   -2642.5041   -2642.5041 
   16000   -8407.0888   -8407.0888   -8491.7988   -8491.7988    327.83655    327.83655    23774.114    23774.114    943.22906    943.22906 
Loop time of 17.4008 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.965 ns/day, 4.834 hours/ns, 57.469 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.907     | 16.907     | 16.907     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10659    | 0.10659    | 0.10659    |   0.0 |  0.61
Output  | 0.00015092 | 0.00015092 | 0.00015092 |   0.0 |  0.00
Modify  | 0.31317    | 0.31317    | 0.31317    |   0.0 |  1.80
Other   |            | 0.07428    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  320820 ave 320820 max 320820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320820
Ave neighs/atom = 160.41
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 = 333.416104118989, Press = -0.123042290288767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8407.0888   -8407.0888   -8491.7988   -8491.7988    327.83655    327.83655    23774.114    23774.114    943.22906    943.22906 
   17000   -8404.9227   -8404.9227   -8491.1445   -8491.1445    333.68711    333.68711    23791.285    23791.285   -21.219724   -21.219724 
Loop time of 17.6328 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.900 ns/day, 4.898 hours/ns, 56.713 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.18      | 17.18      | 17.18      |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22789    | 0.22789    | 0.22789    |   0.0 |  1.29
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.21133    | 0.21133    | 0.21133    |   0.0 |  1.20
Other   |            | 0.01356    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321944 ave 321944 max 321944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321944
Ave neighs/atom = 160.972
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 = 333.427887034812, Press = -9.14153012464541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8404.9227   -8404.9227   -8491.1445   -8491.1445    333.68711    333.68711    23791.285    23791.285   -21.219724   -21.219724 
   18000   -8409.6689   -8409.6689   -8494.7857   -8494.7857    329.41086    329.41086    23800.847    23800.847   -1058.6119   -1058.6119 
Loop time of 15.7084 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.500 ns/day, 4.363 hours/ns, 63.660 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.306     | 15.306     | 15.306     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095793   | 0.095793   | 0.095793   |   0.0 |  0.61
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.29286    | 0.29286    | 0.29286    |   0.0 |  1.86
Other   |            | 0.01374    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321788 ave 321788 max 321788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321788
Ave neighs/atom = 160.894
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 = 333.229138627635, Press = 0.697898140457857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8409.6689   -8409.6689   -8494.7857   -8494.7857    329.41086    329.41086    23800.847    23800.847   -1058.6119   -1058.6119 
   19000   -8403.9718   -8403.9718   -8491.1075   -8491.1075    337.22406    337.22406    23736.196    23736.196    3808.3946    3808.3946 
Loop time of 16.6985 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.174 ns/day, 4.638 hours/ns, 59.886 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.371     | 16.371     | 16.371     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038629   | 0.038629   | 0.038629   |   0.0 |  0.23
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.25526    | 0.25526    | 0.25526    |   0.0 |  1.53
Other   |            | 0.03353    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  322244 ave 322244 max 322244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322244
Ave neighs/atom = 161.122
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 = 333.123883275586, Press = -8.53461066047142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8403.9718   -8403.9718   -8491.1075   -8491.1075    337.22406    337.22406    23736.196    23736.196    3808.3946    3808.3946 
   20000   -8401.4952   -8401.4952    -8488.814    -8488.814    337.93252    337.93252    23875.313    23875.313   -5121.6888   -5121.6888 
Loop time of 17.4465 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.952 ns/day, 4.846 hours/ns, 57.318 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.039     | 17.039     | 17.039     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09843    | 0.09843    | 0.09843    |   0.0 |  0.56
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.25506    | 0.25506    | 0.25506    |   0.0 |  1.46
Other   |            | 0.05397    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323026 ave 323026 max 323026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323026
Ave neighs/atom = 161.513
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 = 333.146797247138, Press = -3.27361394131932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8401.4952   -8401.4952    -8488.814    -8488.814    337.93252    337.93252    23875.313    23875.313   -5121.6888   -5121.6888 
   21000   -8406.3577   -8406.3577   -8493.2058   -8493.2058    336.11131    336.11131    23762.181    23762.181    1621.8066    1621.8066 
Loop time of 16.3593 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.281 ns/day, 4.544 hours/ns, 61.127 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.898     | 15.898     | 15.898     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15705    | 0.15705    | 0.15705    |   0.0 |  0.96
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2319     | 0.2319     | 0.2319     |   0.0 |  1.42
Other   |            | 0.07183    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  320036 ave 320036 max 320036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320036
Ave neighs/atom = 160.018
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 = 333.278989426481, Press = -0.748983683637331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8406.3577   -8406.3577   -8493.2058   -8493.2058    336.11131    336.11131    23762.181    23762.181    1621.8066    1621.8066 
   22000   -8404.1716   -8404.1716   -8491.1019   -8491.1019    336.42929    336.42929    23814.362    23814.362   -1479.4357   -1479.4357 
Loop time of 14.3888 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.005 ns/day, 3.997 hours/ns, 69.499 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.119     | 14.119     | 14.119     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096282   | 0.096282   | 0.096282   |   0.0 |  0.67
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1396     | 0.1396     | 0.1396     |   0.0 |  0.97
Other   |            | 0.03386    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  322484 ave 322484 max 322484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322484
Ave neighs/atom = 161.242
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 = 333.379004592569, Press = -5.84985352703912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8404.1716   -8404.1716   -8491.1019   -8491.1019    336.42929    336.42929    23814.362    23814.362   -1479.4357   -1479.4357 
   23000   -8407.3318   -8407.3318   -8491.2554   -8491.2554    324.79278    324.79278    23803.399    23803.399   -445.74616   -445.74616 
Loop time of 16.0419 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.386 ns/day, 4.456 hours/ns, 62.337 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    | 15.68      | 15.68      | 15.68      |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1366     | 0.1366     | 0.1366     |   0.0 |  0.85
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19203    | 0.19203    | 0.19203    |   0.0 |  1.20
Other   |            | 0.03346    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  321638 ave 321638 max 321638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321638
Ave neighs/atom = 160.819
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
23791.3913396819

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0