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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5224674642086033*${_u_distance}
variable latticeconst_converted equal 3.5224674642086033*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5224674642086
Lattice spacing in x,y,z = 3.52247 3.52247 3.52247
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2247 35.2247 35.2247)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000456095 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43705.9909139024    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*1*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43705.9909139024*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43705.9909139024 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.18
  ghost atom cutoff = 7.18
  binsize = 3.59, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.18
      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   -17632.766   -17632.766   -17794.636   -17794.636       313.15       313.15    43705.991    43705.991    3955.8417    3955.8417 
    1000    -17467.23    -17467.23   -17633.028   -17633.028     320.7471     320.7471    44838.573    44838.573   -95.781295   -95.781295 
Loop time of 27.2431 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.171 ns/day, 7.568 hours/ns, 36.706 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.737     | 26.737     | 26.737     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091709   | 0.091709   | 0.091709   |   0.0 |  0.34
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39243    | 0.39243    | 0.39243    |   0.0 |  1.44
Other   |            | 0.02164    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -17467.23    -17467.23   -17633.028   -17633.028     320.7471     320.7471    44838.573    44838.573   -95.781295   -95.781295 
    2000   -17476.348   -17476.348   -17639.698   -17639.698     316.0117     316.0117    44801.984    44801.984    39.786293    39.786293 
Loop time of 28.4028 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.042 ns/day, 7.890 hours/ns, 35.208 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.832     | 27.832     | 27.832     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13076    | 0.13076    | 0.13076    |   0.0 |  0.46
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3785     | 0.3785     | 0.3785     |   0.0 |  1.33
Other   |            | 0.06109    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7845 ave 7845 max 7845 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:  554854 ave 554854 max 554854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554854
Ave neighs/atom = 138.714
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 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   -17476.348   -17476.348   -17639.698   -17639.698     316.0117     316.0117    44801.984    44801.984    39.786293    39.786293 
    3000   -17477.363   -17477.363   -17635.257   -17635.257    305.45766    305.45766    44791.761    44791.761    1230.5697    1230.5697 
Loop time of 28.6736 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.013 ns/day, 7.965 hours/ns, 34.875 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.041     | 28.041     | 28.041     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1709     | 0.1709     | 0.1709     |   0.0 |  0.60
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.44079    | 0.44079    | 0.44079    |   0.0 |  1.54
Other   |            | 0.02108    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7906 ave 7906 max 7906 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:  555370 ave 555370 max 555370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555370
Ave neighs/atom = 138.843
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   -17477.363   -17477.363   -17635.257   -17635.257    305.45766    305.45766    44791.761    44791.761    1230.5697    1230.5697 
    4000   -17472.185   -17472.185   -17632.785   -17632.785    310.69091    310.69091    44829.796    44829.796    164.08131    164.08131 
Loop time of 28.0177 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.084 ns/day, 7.783 hours/ns, 35.692 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.438     | 27.438     | 27.438     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090353   | 0.090353   | 0.090353   |   0.0 |  0.32
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.44801    | 0.44801    | 0.44801    |   0.0 |  1.60
Other   |            | 0.04178    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7839 ave 7839 max 7839 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:  555250 ave 555250 max 555250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555250
Ave neighs/atom = 138.812
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   -17472.185   -17472.185   -17632.785   -17632.785    310.69091    310.69091    44829.796    44829.796    164.08131    164.08131 
    5000    -17479.91    -17479.91   -17638.866   -17638.866    307.51118    307.51118     44813.49     44813.49   -522.99662   -522.99662 
Loop time of 28.7058 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.010 ns/day, 7.974 hours/ns, 34.836 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.084     | 28.084     | 28.084     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16107    | 0.16107    | 0.16107    |   0.0 |  0.56
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41949    | 0.41949    | 0.41949    |   0.0 |  1.46
Other   |            | 0.04108    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7948 ave 7948 max 7948 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:  555072 ave 555072 max 555072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555072
Ave neighs/atom = 138.768
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 = 310.942612063411, Press = 814.392664392299
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    -17479.91    -17479.91   -17638.866   -17638.866    307.51118    307.51118     44813.49     44813.49   -522.99662   -522.99662 
    6000   -17472.139   -17472.139     -17634.1     -17634.1    313.32371    313.32371    44871.472    44871.472   -1882.7144   -1882.7144 
Loop time of 29.4719 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.932 ns/day, 8.187 hours/ns, 33.931 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.777     | 28.777     | 28.777     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14062    | 0.14062    | 0.14062    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51303    | 0.51303    | 0.51303    |   0.0 |  1.74
Other   |            | 0.04125    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7853 ave 7853 max 7853 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:  555186 ave 555186 max 555186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555186
Ave neighs/atom = 138.797
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.024749735675, Press = 70.0288477397523
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   -17472.139   -17472.139     -17634.1     -17634.1    313.32371    313.32371    44871.472    44871.472   -1882.7144   -1882.7144 
    7000   -17478.383   -17478.383   -17635.126   -17635.126    303.22999    303.22999    44870.195    44870.195   -2279.1346   -2279.1346 
Loop time of 29.5367 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.925 ns/day, 8.205 hours/ns, 33.856 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    | 29.071     | 29.071     | 29.071     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13086    | 0.13086    | 0.13086    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2939     | 0.2939     | 0.2939     |   0.0 |  1.00
Other   |            | 0.04115    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7940 ave 7940 max 7940 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:  554824 ave 554824 max 554824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554824
Ave neighs/atom = 138.706
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.869601534776, Press = 15.7259949708443
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   -17478.383   -17478.383   -17635.126   -17635.126    303.22999    303.22999    44870.195    44870.195   -2279.1346   -2279.1346 
    8000   -17476.113   -17476.113   -17636.479   -17636.479    310.23816    310.23816    44834.419    44834.419   -896.82207   -896.82207 
Loop time of 28.1161 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.073 ns/day, 7.810 hours/ns, 35.567 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.651     | 27.651     | 27.651     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070336   | 0.070336   | 0.070336   |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37233    | 0.37233    | 0.37233    |   0.0 |  1.32
Other   |            | 0.02279    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7854 ave 7854 max 7854 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:  554930 ave 554930 max 554930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554930
Ave neighs/atom = 138.732
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 = 313.121860700274, Press = 3.51737335711954
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   -17476.113   -17476.113   -17636.479   -17636.479    310.23816    310.23816    44834.419    44834.419   -896.82207   -896.82207 
    9000   -17470.911   -17470.911   -17635.405   -17635.405    318.22455    318.22455    44818.208    44818.208    169.69747    169.69747 
Loop time of 27.5304 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.138 ns/day, 7.647 hours/ns, 36.323 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.877     | 26.877     | 26.877     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19048    | 0.19048    | 0.19048    |   0.0 |  0.69
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40161    | 0.40161    | 0.40161    |   0.0 |  1.46
Other   |            | 0.06087    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7908 ave 7908 max 7908 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:  555188 ave 555188 max 555188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555188
Ave neighs/atom = 138.797
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.235594412134, Press = 11.3965283487045
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   -17470.911   -17470.911   -17635.405   -17635.405    318.22455    318.22455    44818.208    44818.208    169.69747    169.69747 
   10000   -17475.836   -17475.836   -17638.044   -17638.044    313.80254    313.80254    44829.188    44829.188   -955.93674   -955.93674 
Loop time of 27.5761 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.133 ns/day, 7.660 hours/ns, 36.263 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.797     | 26.797     | 26.797     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11491    | 0.11491    | 0.11491    |   0.0 |  0.42
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.56227    | 0.56227    | 0.56227    |   0.0 |  2.04
Other   |            | 0.1016     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7939 ave 7939 max 7939 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:  555136 ave 555136 max 555136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555136
Ave neighs/atom = 138.784
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.64810176216, Press = 9.38702049541721
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   -17475.836   -17475.836   -17638.044   -17638.044    313.80254    313.80254    44829.188    44829.188   -955.93674   -955.93674 
   11000   -17475.279   -17475.279   -17636.551   -17636.551    311.99166    311.99166    44789.009    44789.009    1181.1572    1181.1572 
Loop time of 27.8021 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.108 ns/day, 7.723 hours/ns, 35.969 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.371     | 27.371     | 27.371     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091742   | 0.091742   | 0.091742   |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31836    | 0.31836    | 0.31836    |   0.0 |  1.15
Other   |            | 0.02107    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7911 ave 7911 max 7911 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:  555104 ave 555104 max 555104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555104
Ave neighs/atom = 138.776
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 = 313.486107986481, Press = 9.96703713877886
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   -17475.279   -17475.279   -17636.551   -17636.551    311.99166    311.99166    44789.009    44789.009    1181.1572    1181.1572 
   12000   -17482.616   -17482.616   -17641.906   -17641.906    308.15746    308.15746    44786.491    44786.491    202.88324    202.88324 
Loop time of 27.5933 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.131 ns/day, 7.665 hours/ns, 36.241 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.869     | 26.869     | 26.869     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14108    | 0.14108    | 0.14108    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50248    | 0.50248    | 0.50248    |   0.0 |  1.82
Other   |            | 0.08092    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7935 ave 7935 max 7935 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:  555408 ave 555408 max 555408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555408
Ave neighs/atom = 138.852
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 = 313.294311976949, Press = 6.08279394573598
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   -17482.616   -17482.616   -17641.906   -17641.906    308.15746    308.15746    44786.491    44786.491    202.88324    202.88324 
   13000   -17473.984   -17473.984   -17637.377   -17637.377    316.09398    316.09398    44795.792    44795.792    777.51526    777.51526 
Loop time of 27.1596 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.181 ns/day, 7.544 hours/ns, 36.819 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.504     | 26.504     | 26.504     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080865   | 0.080865   | 0.080865   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55405    | 0.55405    | 0.55405    |   0.0 |  2.04
Other   |            | 0.02115    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7895 ave 7895 max 7895 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:  555336 ave 555336 max 555336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555336
Ave neighs/atom = 138.834
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 = 313.084996785113, Press = 6.0989014295721
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   -17473.984   -17473.984   -17637.377   -17637.377    316.09398    316.09398    44795.792    44795.792    777.51526    777.51526 
   14000   -17477.557   -17477.557   -17637.544   -17637.544     309.5071     309.5071        44759        44759    2329.2042    2329.2042 
Loop time of 26.3906 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.274 ns/day, 7.331 hours/ns, 37.892 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.895     | 25.895     | 25.895     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15092    | 0.15092    | 0.15092    |   0.0 |  0.57
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3231     | 0.3231     | 0.3231     |   0.0 |  1.22
Other   |            | 0.02141    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7937 ave 7937 max 7937 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:  555120 ave 555120 max 555120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555120
Ave neighs/atom = 138.78
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 = 312.971017878805, Press = 8.90509163226592
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   -17477.557   -17477.557   -17637.544   -17637.544     309.5071     309.5071        44759        44759    2329.2042    2329.2042 
   15000   -17473.029   -17473.029   -17635.785   -17635.785      314.862      314.862     44814.84     44814.84     306.8893     306.8893 
Loop time of 25.2703 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.419 ns/day, 7.020 hours/ns, 39.572 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.656     | 24.656     | 24.656     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09087    | 0.09087    | 0.09087    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40236    | 0.40236    | 0.40236    |   0.0 |  1.59
Other   |            | 0.1212     |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7898 ave 7898 max 7898 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:  555426 ave 555426 max 555426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555426
Ave neighs/atom = 138.857
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 = 312.952997904833, Press = 12.1423404406886
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   -17473.029   -17473.029   -17635.785   -17635.785      314.862      314.862     44814.84     44814.84     306.8893     306.8893 
   16000   -17471.098   -17471.098   -17635.147   -17635.147    317.36438    317.36438    44861.171    44861.171   -1747.6835   -1747.6835 
Loop time of 24.817 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.481 ns/day, 6.894 hours/ns, 40.295 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.319     | 24.319     | 24.319     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090868   | 0.090868   | 0.090868   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34575    | 0.34575    | 0.34575    |   0.0 |  1.39
Other   |            | 0.06124    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7924 ave 7924 max 7924 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:  555030 ave 555030 max 555030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555030
Ave neighs/atom = 138.757
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 = 313.013720833081, Press = 8.70939437703412
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   -17471.098   -17471.098   -17635.147   -17635.147    317.36438    317.36438    44861.171    44861.171   -1747.6835   -1747.6835 
   17000   -17477.952   -17477.952   -17636.586   -17636.586    306.88685    306.88685    44828.842    44828.842   -745.91703   -745.91703 
Loop time of 24.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.478 ns/day, 6.901 hours/ns, 40.251 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.484     | 24.484     | 24.484     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11016    | 0.11016    | 0.11016    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20873    | 0.20873    | 0.20873    |   0.0 |  0.84
Other   |            | 0.04086    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7866 ave 7866 max 7866 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:  554930 ave 554930 max 554930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554930
Ave neighs/atom = 138.732
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 = 313.178772885481, Press = 4.45328948701767
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   -17477.952   -17477.952   -17636.586   -17636.586    306.88685    306.88685    44828.842    44828.842   -745.91703   -745.91703 
   18000   -17471.294   -17471.294   -17635.943   -17635.943    318.52593    318.52593    44850.762    44850.762   -1254.0922   -1254.0922 
Loop time of 23.2645 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.462 hours/ns, 42.984 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    | 22.764     | 22.764     | 22.764     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11058    | 0.11058    | 0.11058    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28915    | 0.28915    | 0.28915    |   0.0 |  1.24
Other   |            | 0.1011     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7906 ave 7906 max 7906 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:  555164 ave 555164 max 555164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555164
Ave neighs/atom = 138.791
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 = 313.2870064503, Press = 3.05174042675202
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   -17471.294   -17471.294   -17635.943   -17635.943    318.52593    318.52593    44850.762    44850.762   -1254.0922   -1254.0922 
   19000   -17475.694   -17475.694     -17637.7     -17637.7    313.41148    313.41148    44809.661    44809.661    103.44037    103.44037 
Loop time of 22.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.770 ns/day, 6.365 hours/ns, 43.640 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.412     | 22.412     | 22.412     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10023    | 0.10023    | 0.10023    |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3619     | 0.3619     | 0.3619     |   0.0 |  1.58
Other   |            | 0.04098    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7888 ave 7888 max 7888 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:  555030 ave 555030 max 555030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555030
Ave neighs/atom = 138.757
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 = 313.279882972397, Press = 2.06186532025313
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   -17475.694   -17475.694     -17637.7     -17637.7    313.41148    313.41148    44809.661    44809.661    103.44037    103.44037 
   20000   -17481.658   -17481.658   -17642.098   -17642.098    310.38072    310.38072    44785.628    44785.628    100.39912    100.39912 
Loop time of 23.3295 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.703 ns/day, 6.480 hours/ns, 42.864 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    | 22.755     | 22.755     | 22.755     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11036    | 0.11036    | 0.11036    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38255    | 0.38255    | 0.38255    |   0.0 |  1.64
Other   |            | 0.08113    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7891 ave 7891 max 7891 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:  555262 ave 555262 max 555262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555262
Ave neighs/atom = 138.815
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44812.3330359981

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0