# 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 3.635521709918977*${_u_distance}
variable latticeconst_converted equal 3.635521709918977*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63552170991898
Lattice spacing in x,y,z = 3.63552 3.63552 3.63552
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3552 36.3552 36.3552)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000355005 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48050.7562549111    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*1*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48050.7562549111*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48050.7562549111 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 5.9
  ghost atom cutoff = 5.9
  binsize = 2.95, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16263.425   -16263.425   -16404.619   -16404.619       273.15       273.15    48050.756    48050.756    3138.6714    3138.6714 
    1000   -16106.038   -16106.038   -16257.766   -16257.766    293.52871    293.52871    48902.614    48902.614   -527.30531   -527.30531 
Loop time of 560.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.673 hours/ns, 1.784 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.22     | 560.22     | 560.22     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035707   | 0.035707   | 0.035707   |   0.0 |  0.01
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.15076    | 0.15076    | 0.15076    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16106.038   -16106.038   -16257.766   -16257.766    293.52871    293.52871    48902.614    48902.614   -527.30531   -527.30531 
    2000   -16122.449   -16122.449   -16262.756   -16262.756    271.43203    271.43203    48851.036    48851.036   -37.802766   -37.802766 
Loop time of 563.518 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.533 hours/ns, 1.775 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.32     | 563.32     | 563.32     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035702   | 0.035702   | 0.035702   |   0.0 |  0.01
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.14861    | 0.14861    | 0.14861    |   0.0 |  0.03
Other   |            | 0.01793    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297996 ave 297996 max 297996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297996
Ave neighs/atom = 74.499
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16122.449   -16122.449   -16262.756   -16262.756    271.43203    271.43203    48851.036    48851.036   -37.802766   -37.802766 
    3000   -16112.601   -16112.601   -16257.699   -16257.699    280.70254    280.70254     48874.32     48874.32    116.45813    116.45813 
Loop time of 563.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.536 hours/ns, 1.775 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.33     | 563.33     | 563.33     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036129   | 0.036129   | 0.036129   |   0.0 |  0.01
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.14898    | 0.14898    | 0.14898    |   0.0 |  0.03
Other   |            | 0.01797    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298556 ave 298556 max 298556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298556
Ave neighs/atom = 74.639
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16112.601   -16112.601   -16257.699   -16257.699    280.70254    280.70254     48874.32     48874.32    116.45813    116.45813 
    4000   -16121.742   -16121.742   -16259.742   -16259.742    266.97033    266.97033    48858.896    48858.896    92.356048    92.356048 
Loop time of 562.353 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.209 hours/ns, 1.778 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.15     | 562.15     | 562.15     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03605    | 0.03605    | 0.03605    |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.14852    | 0.14852    | 0.14852    |   0.0 |  0.03
Other   |            | 0.01793    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298282 ave 298282 max 298282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298282
Ave neighs/atom = 74.5705
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16121.742   -16121.742   -16259.742   -16259.742    266.97033    266.97033    48858.896    48858.896    92.356048    92.356048 
    5000   -16113.705   -16113.705   -16257.376   -16257.376    277.94162    277.94162    48883.879    48883.879    -153.5679    -153.5679 
Loop time of 557.775 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 154.937 hours/ns, 1.793 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 557.57     | 557.57     | 557.57     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035897   | 0.035897   | 0.035897   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.14928    | 0.14928    | 0.14928    |   0.0 |  0.03
Other   |            | 0.01798    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298466 ave 298466 max 298466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298466
Ave neighs/atom = 74.6165
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 = 277.483832855493, Press = 299.966653813257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16113.705   -16113.705   -16257.376   -16257.376    277.94162    277.94162    48883.879    48883.879    -153.5679    -153.5679 
    6000   -16120.092   -16120.092   -16259.897   -16259.897    270.46219    270.46219    48833.308    48833.308    918.18764    918.18764 
Loop time of 559.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.472 hours/ns, 1.787 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.49     | 559.49     | 559.49     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035726   | 0.035726   | 0.035726   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15615    | 0.15615    | 0.15615    |   0.0 |  0.03
Other   |            | 0.01787    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298096 ave 298096 max 298096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298096
Ave neighs/atom = 74.524
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 = 273.10106018199, Press = 12.006927798296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16120.092   -16120.092   -16259.897   -16259.897    270.46219    270.46219    48833.308    48833.308    918.18764    918.18764 
    7000   -16115.363   -16115.363   -16255.618   -16255.618     271.3327     271.3327    48890.481    48890.481   -168.22811   -168.22811 
Loop time of 560.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.649 hours/ns, 1.785 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.13     | 560.13     | 560.13     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03611    | 0.03611    | 0.03611    |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15411    | 0.15411    | 0.15411    |   0.0 |  0.03
Other   |            | 0.01807    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298682 ave 298682 max 298682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298682
Ave neighs/atom = 74.6705
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 = 273.305532812248, Press = 3.46360515330523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16115.363   -16115.363   -16255.618   -16255.618     271.3327     271.3327    48890.481    48890.481   -168.22811   -168.22811 
    8000     -16118.6     -16118.6   -16257.848   -16257.848     269.3833     269.3833    48958.925    48958.925   -2458.3562   -2458.3562 
Loop time of 559.531 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.425 hours/ns, 1.787 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.32     | 559.32     | 559.32     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036141   | 0.036141   | 0.036141   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15382    | 0.15382    | 0.15382    |   0.0 |  0.03
Other   |            | 0.01819    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297812 ave 297812 max 297812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297812
Ave neighs/atom = 74.453
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 = 273.063548710749, Press = 7.80985586816292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -16118.6     -16118.6   -16257.848   -16257.848     269.3833     269.3833    48958.925    48958.925   -2458.3562   -2458.3562 
    9000    -16116.59    -16116.59   -16258.534   -16258.534    274.59969    274.59969    48847.151    48847.151    737.15283    737.15283 
Loop time of 559.187 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 155.330 hours/ns, 1.788 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 558.98     | 558.98     | 558.98     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036186   | 0.036186   | 0.036186   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15365    | 0.15365    | 0.15365    |   0.0 |  0.03
Other   |            | 0.01793    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297514 ave 297514 max 297514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297514
Ave neighs/atom = 74.3785
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 = 273.168100298714, Press = 17.6586104780014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -16116.59    -16116.59   -16258.534   -16258.534    274.59969    274.59969    48847.151    48847.151    737.15283    737.15283 
   10000   -16117.503   -16117.503   -16259.161   -16259.161    274.04588    274.04588    48820.857    48820.857    1432.4207    1432.4207 
Loop time of 559.249 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.347 hours/ns, 1.788 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.04     | 559.04     | 559.04     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036033   | 0.036033   | 0.036033   |   0.0 |  0.01
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.15373    | 0.15373    | 0.15373    |   0.0 |  0.03
Other   |            | 0.01797    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298436 ave 298436 max 298436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298436
Ave neighs/atom = 74.609
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 = 273.182849909391, Press = 1.96743202105428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16117.503   -16117.503   -16259.161   -16259.161    274.04588    274.04588    48820.857    48820.857    1432.4207    1432.4207 
   11000   -16117.237   -16117.237   -16259.228   -16259.228    274.69052    274.69052    48874.925    48874.925   -179.57662   -179.57662 
Loop time of 560.014 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.559 hours/ns, 1.786 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.81     | 559.81     | 559.81     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036002   | 0.036002   | 0.036002   |   0.0 |  0.01
Output  | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 |   0.0 |  0.00
Modify  | 0.15391    | 0.15391    | 0.15391    |   0.0 |  0.03
Other   |            | 0.01795    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298822 ave 298822 max 298822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298822
Ave neighs/atom = 74.7055
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 = 273.254696887643, Press = 2.39958319829565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16117.237   -16117.237   -16259.228   -16259.228    274.69052    274.69052    48874.925    48874.925   -179.57662   -179.57662 
   12000   -16115.793   -16115.793   -16252.782   -16252.782    265.01358    265.01358    48880.276    48880.276    479.41477    479.41477 
Loop time of 559.496 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.416 hours/ns, 1.787 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.29     | 559.29     | 559.29     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035971   | 0.035971   | 0.035971   |   0.0 |  0.01
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.15284    | 0.15284    | 0.15284    |   0.0 |  0.03
Other   |            | 0.01799    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297992 ave 297992 max 297992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297992
Ave neighs/atom = 74.498
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 = 273.54368467922, Press = 5.84155634667084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16115.793   -16115.793   -16252.782   -16252.782    265.01358    265.01358    48880.276    48880.276    479.41477    479.41477 
   13000   -16120.144   -16120.144   -16262.412   -16262.412    275.22697    275.22697    48808.441    48808.441    1307.6574    1307.6574 
Loop time of 561.851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.070 hours/ns, 1.780 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 561.64     | 561.64     | 561.64     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03604    | 0.03604    | 0.03604    |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15594    | 0.15594    | 0.15594    |   0.0 |  0.03
Other   |            | 0.01805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297756 ave 297756 max 297756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297756
Ave neighs/atom = 74.439
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 = 273.506558959354, Press = 5.12731258597342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16120.144   -16120.144   -16262.412   -16262.412    275.22697    275.22697    48808.441    48808.441    1307.6574    1307.6574 
   14000   -16114.593   -16114.593   -16255.347   -16255.347    272.29802    272.29802     48867.64     48867.64    521.53871    521.53871 
Loop time of 559.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 155.291 hours/ns, 1.789 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 558.84     | 558.84     | 558.84     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035713   | 0.035713   | 0.035713   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15283    | 0.15283    | 0.15283    |   0.0 |  0.03
Other   |            | 0.01794    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  299174 ave 299174 max 299174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 299174
Ave neighs/atom = 74.7935
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 = 273.475514906293, Press = -2.26562453689914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16114.593   -16114.593   -16255.347   -16255.347    272.29802    272.29802     48867.64     48867.64    521.53871    521.53871 
   15000   -16117.895   -16117.895   -16259.962   -16259.962     274.8375     274.8375    48884.929    48884.929   -518.35453   -518.35453 
Loop time of 558.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 155.110 hours/ns, 1.791 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 558.19     | 558.19     | 558.19     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035738   | 0.035738   | 0.035738   |   0.0 |  0.01
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.15299    | 0.15299    | 0.15299    |   0.0 |  0.03
Other   |            | 0.01793    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298032 ave 298032 max 298032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298032
Ave neighs/atom = 74.508
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 = 273.635101459052, Press = 3.12166794947051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16117.895   -16117.895   -16259.962   -16259.962     274.8375     274.8375    48884.929    48884.929   -518.35453   -518.35453 
   16000   -16119.102   -16119.102   -16258.214   -16258.214    269.12172    269.12172    48884.711    48884.711   -382.01544   -382.01544 
Loop time of 563.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.473 hours/ns, 1.775 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.1      | 563.1      | 563.1      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0363     | 0.0363     | 0.0363     |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15472    | 0.15472    | 0.15472    |   0.0 |  0.03
Other   |            | 0.0182     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298202 ave 298202 max 298202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298202
Ave neighs/atom = 74.5505
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 = 273.655204898754, Press = 3.88053840027122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16119.102   -16119.102   -16258.214   -16258.214    269.12172    269.12172    48884.711    48884.711   -382.01544   -382.01544 
   17000   -16120.438   -16120.438    -16262.08    -16262.08    274.01569    274.01569    48831.309    48831.309    704.88593    704.88593 
Loop time of 560.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.743 hours/ns, 1.784 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.47     | 560.47     | 560.47     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035725   | 0.035725   | 0.035725   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15293    | 0.15293    | 0.15293    |   0.0 |  0.03
Other   |            | 0.01793    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298228 ave 298228 max 298228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298228
Ave neighs/atom = 74.557
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 = 273.437566158058, Press = 2.79401923580772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16120.438   -16120.438    -16262.08    -16262.08    274.01569    274.01569    48831.309    48831.309    704.88593    704.88593 
   18000   -16116.672   -16116.672   -16257.475   -16257.475     272.3919     272.3919    48851.735    48851.735    736.31539    736.31539 
Loop time of 562.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.352 hours/ns, 1.777 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.66     | 562.66     | 562.66     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035848   | 0.035848   | 0.035848   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1535     | 0.1535     | 0.1535     |   0.0 |  0.03
Other   |            | 0.01789    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298942 ave 298942 max 298942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298942
Ave neighs/atom = 74.7355
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 = 273.355110214423, Press = -1.98642854793634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16116.672   -16116.672   -16257.475   -16257.475     272.3919     272.3919    48851.735    48851.735    736.31539    736.31539 
   19000   -16118.237   -16118.237   -16260.043   -16260.043    274.33305    274.33305    48885.683    48885.683   -585.74452   -585.74452 
Loop time of 559.898 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.527 hours/ns, 1.786 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.69     | 559.69     | 559.69     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036011   | 0.036011   | 0.036011   |   0.0 |  0.01
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.15342    | 0.15342    | 0.15342    |   0.0 |  0.03
Other   |            | 0.01795    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298538 ave 298538 max 298538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298538
Ave neighs/atom = 74.6345
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 = 273.322251774943, Press = 1.98414989776346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16118.237   -16118.237   -16260.043   -16260.043    274.33305    274.33305    48885.683    48885.683   -585.74452   -585.74452 
   20000   -16116.238   -16116.238   -16259.829   -16259.829    277.78634    277.78634    48882.734    48882.734   -383.69975   -383.69975 
Loop time of 559.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.344 hours/ns, 1.788 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.03     | 559.03     | 559.03     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036014   | 0.036014   | 0.036014   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15388    | 0.15388    | 0.15388    |   0.0 |  0.03
Other   |            | 0.01814    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298610 ave 298610 max 298610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298610
Ave neighs/atom = 74.6525
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 = 273.426888086766, Press = 2.68248568900893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16116.238   -16116.238   -16259.829   -16259.829    277.78634    277.78634    48882.734    48882.734   -383.69975   -383.69975 
   21000   -16116.352   -16116.352   -16258.858   -16258.858    275.68829    275.68829    48869.353    48869.353    159.64118    159.64118 
Loop time of 560.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.796 hours/ns, 1.783 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.66     | 560.66     | 560.66     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036148   | 0.036148   | 0.036148   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15352    | 0.15352    | 0.15352    |   0.0 |  0.03
Other   |            | 0.01805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298608 ave 298608 max 298608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298608
Ave neighs/atom = 74.652
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 = 273.441209357838, Press = -0.0227453503368355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16116.352   -16116.352   -16258.858   -16258.858    275.68829    275.68829    48869.353    48869.353    159.64118    159.64118 
   22000   -16116.974   -16116.974   -16256.625   -16256.625    270.16336    270.16336    48913.097    48913.097   -856.05527   -856.05527 
Loop time of 561.199 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.889 hours/ns, 1.782 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.99     | 560.99     | 560.99     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036906   | 0.036906   | 0.036906   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.1534     | 0.1534     | 0.1534     |   0.0 |  0.03
Other   |            | 0.01786    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298762 ave 298762 max 298762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298762
Ave neighs/atom = 74.6905
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 = 273.505103897222, Press = 0.696391169573663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16116.974   -16116.974   -16256.625   -16256.625    270.16336    270.16336    48913.097    48913.097   -856.05527   -856.05527 
   23000   -16112.968   -16112.968   -16257.189   -16257.189    279.00516    279.00516    48873.456    48873.456    188.08842    188.08842 
Loop time of 563.127 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.424 hours/ns, 1.776 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.92     | 562.92     | 562.92     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036003   | 0.036003   | 0.036003   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1576     | 0.1576     | 0.1576     |   0.0 |  0.03
Other   |            | 0.01808    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297714 ave 297714 max 297714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297714
Ave neighs/atom = 74.4285
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 = 273.521825506677, Press = 2.7917811718146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16112.968   -16112.968   -16257.189   -16257.189    279.00516    279.00516    48873.456    48873.456    188.08842    188.08842 
   24000   -16118.227   -16118.227    -16257.41    -16257.41    269.26055    269.26055     48822.68     48822.68    1566.4755    1566.4755 
Loop time of 560.728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.758 hours/ns, 1.783 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.52     | 560.52     | 560.52     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036095   | 0.036095   | 0.036095   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.1533     | 0.1533     | 0.1533     |   0.0 |  0.03
Other   |            | 0.01801    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298052 ave 298052 max 298052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298052
Ave neighs/atom = 74.513
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 = 273.591848961944, Press = -0.299482399773837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16118.227   -16118.227    -16257.41    -16257.41    269.26055    269.26055     48822.68     48822.68    1566.4755    1566.4755 
   25000   -16118.356   -16118.356   -16260.786   -16260.786    275.54008    275.54008    48897.826    48897.826   -998.51898   -998.51898 
Loop time of 560.264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.629 hours/ns, 1.785 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.06     | 560.06     | 560.06     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036152   | 0.036152   | 0.036152   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15423    | 0.15423    | 0.15423    |   0.0 |  0.03
Other   |            | 0.01794    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298636 ave 298636 max 298636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298636
Ave neighs/atom = 74.659
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 = 273.62169457563, Press = -2.60085616440797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16118.356   -16118.356   -16260.786   -16260.786    275.54008    275.54008    48897.826    48897.826   -998.51898   -998.51898 
   26000   -16114.335   -16114.335   -16257.814   -16257.814    277.56907    277.56907    48936.127    48936.127   -1591.9598   -1591.9598 
Loop time of 557.591 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 154.886 hours/ns, 1.793 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 557.38     | 557.38     | 557.38     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035859   | 0.035859   | 0.035859   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1535     | 0.1535     | 0.1535     |   0.0 |  0.03
Other   |            | 0.01794    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298144 ave 298144 max 298144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298144
Ave neighs/atom = 74.536
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.691880570388, Press = 0.776123645858698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16114.335   -16114.335   -16257.814   -16257.814    277.56907    277.56907    48936.127    48936.127   -1591.9598   -1591.9598 
   27000   -16118.329   -16118.329   -16257.002   -16257.002    268.27119    268.27119    48863.626    48863.626    423.36373    423.36373 
Loop time of 558.462 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 155.128 hours/ns, 1.791 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 558.25     | 558.25     | 558.25     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036057   | 0.036057   | 0.036057   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15346    | 0.15346    | 0.15346    |   0.0 |  0.03
Other   |            | 0.01799    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297980 ave 297980 max 297980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297980
Ave neighs/atom = 74.495
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 = 273.670240376088, Press = 2.89254327828383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16118.329   -16118.329   -16257.002   -16257.002    268.27119    268.27119    48863.626    48863.626    423.36373    423.36373 
   28000   -16117.454   -16117.454   -16258.402   -16258.402    272.67269    272.67269    48845.694    48845.694    757.63127    757.63127 
Loop time of 556.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 154.712 hours/ns, 1.795 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 556.75     | 556.75     | 556.75     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035976   | 0.035976   | 0.035976   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15315    | 0.15315    | 0.15315    |   0.0 |  0.03
Other   |            | 0.01806    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297922 ave 297922 max 297922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297922
Ave neighs/atom = 74.4805
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 = 273.667952208009, Press = 0.250538116836211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16117.454   -16117.454   -16258.402   -16258.402    272.67269    272.67269    48845.694    48845.694    757.63127    757.63127 
   29000   -16116.817   -16116.817   -16259.461   -16259.461    275.95471    275.95471    48886.752    48886.752   -504.75118   -504.75118 
Loop time of 560.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.560 hours/ns, 1.786 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.81     | 559.81     | 559.81     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035929   | 0.035929   | 0.035929   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15557    | 0.15557    | 0.15557    |   0.0 |  0.03
Other   |            | 0.01815    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298574 ave 298574 max 298574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298574
Ave neighs/atom = 74.6435
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 = 273.655465199156, Press = 0.230450188431109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16116.817   -16116.817   -16259.461   -16259.461    275.95471    275.95471    48886.752    48886.752   -504.75118   -504.75118 
   30000   -16121.152   -16121.152   -16261.171   -16261.171    270.87603    270.87603    48870.331    48870.331   -345.38098   -345.38098 
Loop time of 560.008 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.558 hours/ns, 1.786 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.8      | 559.8      | 559.8      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036321   | 0.036321   | 0.036321   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15428    | 0.15428    | 0.15428    |   0.0 |  0.03
Other   |            | 0.01816    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297972 ave 297972 max 297972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297972
Ave neighs/atom = 74.493
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 = 273.630004979608, Press = 1.18280148598376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16121.152   -16121.152   -16261.171   -16261.171    270.87603    270.87603    48870.331    48870.331   -345.38098   -345.38098 
   31000   -16114.045   -16114.045   -16256.131   -16256.131    274.87592    274.87592    48846.976    48846.976    1103.8447    1103.8447 
Loop time of 558.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 155.212 hours/ns, 1.790 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 558.56     | 558.56     | 558.56     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036188   | 0.036188   | 0.036188   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.1533     | 0.1533     | 0.1533     |   0.0 |  0.03
Other   |            | 0.018      |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298442 ave 298442 max 298442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298442
Ave neighs/atom = 74.6105
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 = 273.597140003214, Press = 1.10261168677351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16114.045   -16114.045   -16256.131   -16256.131    274.87592    274.87592    48846.976    48846.976    1103.8447    1103.8447 
   32000   -16119.903   -16119.903   -16261.318   -16261.318    273.57692    273.57692    48833.925    48833.925    686.13483    686.13483 
Loop time of 559.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.408 hours/ns, 1.787 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.26     | 559.26     | 559.26     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035874   | 0.035874   | 0.035874   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15359    | 0.15359    | 0.15359    |   0.0 |  0.03
Other   |            | 0.01797    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298346 ave 298346 max 298346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298346
Ave neighs/atom = 74.5865
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 = 273.575130654092, Press = -1.13146574897877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16119.903   -16119.903   -16261.318   -16261.318    273.57692    273.57692    48833.925    48833.925    686.13483    686.13483 
   33000   -16116.801   -16116.801   -16259.553   -16259.553     276.1631     276.1631    48920.034    48920.034   -1473.0312   -1473.0312 
Loop time of 531.833 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.162 ns/day, 147.731 hours/ns, 1.880 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 531.63     | 531.63     | 531.63     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035163   | 0.035163   | 0.035163   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15015    | 0.15015    | 0.15015    |   0.0 |  0.03
Other   |            | 0.01757    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298540 ave 298540 max 298540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298540
Ave neighs/atom = 74.635
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 = 273.536536978845, Press = -0.553164232835464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -16116.801   -16116.801   -16259.553   -16259.553     276.1631     276.1631    48920.034    48920.034   -1473.0312   -1473.0312 
   34000   -16114.721   -16114.721   -16258.357   -16258.357     277.8738     277.8738    48909.485    48909.485   -1020.8786   -1020.8786 
Loop time of 525.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.165 ns/day, 145.842 hours/ns, 1.905 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 524.83     | 524.83     | 524.83     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035295   | 0.035295   | 0.035295   |   0.0 |  0.01
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.14972    | 0.14972    | 0.14972    |   0.0 |  0.03
Other   |            | 0.0176     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298020 ave 298020 max 298020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298020
Ave neighs/atom = 74.505
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 = 273.489820603911, Press = -0.0658221860721644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -16114.721   -16114.721   -16258.357   -16258.357     277.8738     277.8738    48909.485    48909.485   -1020.8786   -1020.8786 
   35000    -16122.35    -16122.35    -16263.14    -16263.14    272.36692    272.36692    48897.861    48897.861   -1369.9555   -1369.9555 
Loop time of 526.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.164 ns/day, 146.288 hours/ns, 1.899 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 526.44     | 526.44     | 526.44     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035029   | 0.035029   | 0.035029   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14904    | 0.14904    | 0.14904    |   0.0 |  0.03
Other   |            | 0.01743    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  297792 ave 297792 max 297792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297792
Ave neighs/atom = 74.448
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 = 273.452654473578, Press = 1.21673602582963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -16122.35    -16122.35    -16263.14    -16263.14    272.36692    272.36692    48897.861    48897.861   -1369.9555   -1369.9555 
   36000   -16115.077   -16115.077   -16260.369   -16260.369     281.0771     281.0771    48814.552    48814.552    1448.2011    1448.2011 
Loop time of 527.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.164 ns/day, 146.538 hours/ns, 1.896 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 527.33     | 527.33     | 527.33     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034963   | 0.034963   | 0.034963   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.14924    | 0.14924    | 0.14924    |   0.0 |  0.03
Other   |            | 0.01743    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298328 ave 298328 max 298328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298328
Ave neighs/atom = 74.582
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 = 273.406949321584, Press = 1.6308033809944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -16115.077   -16115.077   -16260.369   -16260.369     281.0771     281.0771    48814.552    48814.552    1448.2011    1448.2011 
   37000   -16121.042   -16121.042   -16262.006   -16262.006    272.70489    272.70489    48828.045    48828.045    791.73592    791.73592 
Loop time of 526.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.164 ns/day, 146.359 hours/ns, 1.898 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 526.69     | 526.69     | 526.69     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034813   | 0.034813   | 0.034813   |   0.0 |  0.01
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.14908    | 0.14908    | 0.14908    |   0.0 |  0.03
Other   |            | 0.01757    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298914 ave 298914 max 298914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298914
Ave neighs/atom = 74.7285
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 = 273.350219356097, Press = -0.678689240705406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -16121.042   -16121.042   -16262.006   -16262.006    272.70489    272.70489    48828.045    48828.045    791.73592    791.73592 
   38000   -16115.359   -16115.359   -16259.267   -16259.267    278.39905    278.39905    48888.911    48888.911   -464.72241   -464.72241 
Loop time of 494.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.175 ns/day, 137.385 hours/ns, 2.022 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 494.39     | 494.39     | 494.39     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034216   | 0.034216   | 0.034216   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.14569    | 0.14569    | 0.14569    |   0.0 |  0.03
Other   |            | 0.01702    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  298838 ave 298838 max 298838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298838
Ave neighs/atom = 74.7095
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48873.2066472113

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0