# 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 3.917371600866318*${_u_distance}
variable latticeconst_converted equal 3.917371600866318*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737160086632
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716)
  create_atoms CPU = 0.005 seconds

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

kim_interactions Cu

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_001
pair_coeff * * Cu
#=== END kim interactions ====================================


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 60115.2021282468    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2021282468/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2021282468/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2021282468/(1*1*${_u_distance})
variable      V0_metal equal 60115.2021282468/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.2021282468*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.2021282468 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_070797404269_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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   -22907.791   -22907.791       -23080       -23080       333.15       333.15    60115.202    60115.202     3059.728     3059.728 
    1000   -22732.544   -22732.544   -22902.764   -22902.764    329.30056    329.30056     60845.44     60845.44   -1580.3615   -1580.3615 
Loop time of 193.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.447 ns/day, 53.729 hours/ns, 5.170 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.46     | 192.46     | 192.46     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15675    | 0.15675    | 0.15675    |   0.0 |  0.08
Output  | 0.00025444 | 0.00025444 | 0.00025444 |   0.0 |  0.00
Modify  | 0.70888    | 0.70888    | 0.70888    |   0.0 |  0.37
Other   |            | 0.09985    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
    1000   -22732.544   -22732.544   -22902.764   -22902.764    329.30056    329.30056     60845.44     60845.44   -1580.3615   -1580.3615 
    2000   -22739.037   -22739.037   -22906.214   -22906.214    323.41507    323.41507    60724.514    60724.514    1434.2938    1434.2938 
Loop time of 200.713 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.754 hours/ns, 4.982 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.77     | 199.77     | 199.77     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15093    | 0.15093    | 0.15093    |   0.0 |  0.08
Output  | 0.00021881 | 0.00021881 | 0.00021881 |   0.0 |  0.00
Modify  | 0.68966    | 0.68966    | 0.68966    |   0.0 |  0.34
Other   |            | 0.09897    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311816.0 ave      311816 max      311816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311816
Ave neighs/atom = 77.954000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
    2000   -22739.037   -22739.037   -22906.214   -22906.214    323.41507    323.41507    60724.514    60724.514    1434.2938    1434.2938 
    3000   -22740.069   -22740.069    -22911.01    -22911.01    330.69818    330.69818    60765.022    60765.022   -56.364232   -56.364232 
Loop time of 200.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.580 hours/ns, 4.998 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.15     | 199.15     | 199.15     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15146    | 0.15146    | 0.15146    |   0.0 |  0.08
Output  | 0.00021669 | 0.00021669 | 0.00021669 |   0.0 |  0.00
Modify  | 0.6859     | 0.6859     | 0.6859     |   0.0 |  0.34
Other   |            | 0.09805    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311854.0 ave      311854 max      311854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311854
Ave neighs/atom = 77.963500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
    3000   -22740.069   -22740.069    -22911.01    -22911.01    330.69818    330.69818    60765.022    60765.022   -56.364232   -56.364232 
    4000   -22735.013   -22735.013   -22910.839   -22910.839    340.14743    340.14743    60755.213    60755.213    220.00741    220.00741 
Loop time of 199.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.488 hours/ns, 5.006 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.82     | 198.82     | 198.82     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14972    | 0.14972    | 0.14972    |   0.0 |  0.07
Output  | 0.00020969 | 0.00020969 | 0.00020969 |   0.0 |  0.00
Modify  | 0.68283    | 0.68283    | 0.68283    |   0.0 |  0.34
Other   |            | 0.09937    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311886.0 ave      311886 max      311886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311886
Ave neighs/atom = 77.971500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
    4000   -22735.013   -22735.013   -22910.839   -22910.839    340.14743    340.14743    60755.213    60755.213    220.00741    220.00741 
    5000   -22742.351   -22742.351    -22917.87    -22917.87    339.55389    339.55389    60767.941    60767.941   -808.00151   -808.00151 
Loop time of 200.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.702 hours/ns, 4.987 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.59     | 199.59     | 199.59     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14985    | 0.14985    | 0.14985    |   0.0 |  0.07
Output  | 0.00017725 | 0.00017725 | 0.00017725 |   0.0 |  0.00
Modify  | 0.68745    | 0.68745    | 0.68745    |   0.0 |  0.34
Other   |            | 0.09961    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311866.0 ave      311866 max      311866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311866
Ave neighs/atom = 77.966500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 329.161666702965, Press = -235.407294234951
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
    5000   -22742.351   -22742.351    -22917.87    -22917.87    339.55389    339.55389    60767.941    60767.941   -808.00151   -808.00151 
    6000   -22733.249   -22733.249    -22913.76    -22913.76    349.21042    349.21042    60784.582    60784.582   -820.00583   -820.00583 
Loop time of 197.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.840 hours/ns, 5.065 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.48     | 196.48     | 196.48     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14915    | 0.14915    | 0.14915    |   0.0 |  0.08
Output  | 0.00022892 | 0.00022892 | 0.00022892 |   0.0 |  0.00
Modify  | 0.69642    | 0.69642    | 0.69642    |   0.0 |  0.35
Other   |            | 0.09743    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311894.0 ave      311894 max      311894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311894
Ave neighs/atom = 77.973500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.755147971579, Press = 37.5410560246573
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
    6000   -22733.249   -22733.249    -22913.76    -22913.76    349.21042    349.21042    60784.582    60784.582   -820.00583   -820.00583 
    7000   -22741.507   -22741.507   -22912.603   -22912.603    330.99678    330.99678    60681.628    60681.628     2112.392     2112.392 
Loop time of 196.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.691 hours/ns, 5.079 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.95     | 195.95     | 195.95     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14835    | 0.14835    | 0.14835    |   0.0 |  0.08
Output  | 0.00018318 | 0.00018318 | 0.00018318 |   0.0 |  0.00
Modify  | 0.69409    | 0.69409    | 0.69409    |   0.0 |  0.35
Other   |            | 0.09799    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311890.0 ave      311890 max      311890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311890
Ave neighs/atom = 77.972500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.696007125688, Press = -17.3467458582328
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
    7000   -22741.507   -22741.507   -22912.603   -22912.603    330.99678    330.99678    60681.628    60681.628     2112.392     2112.392 
    8000   -22742.069   -22742.069    -22909.54    -22909.54    323.98276    323.98276    60824.223    60824.223   -1900.3133   -1900.3133 
Loop time of 196.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.516 hours/ns, 5.095 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.32     | 195.32     | 195.32     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14961    | 0.14961    | 0.14961    |   0.0 |  0.08
Output  | 0.0002344  | 0.0002344  | 0.0002344  |   0.0 |  0.00
Modify  | 0.68887    | 0.68887    | 0.68887    |   0.0 |  0.35
Other   |            | 0.09725    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311876.0 ave      311876 max      311876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311876
Ave neighs/atom = 77.969000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.879316245136, Press = -3.99873660540177
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
    8000   -22742.069   -22742.069    -22909.54    -22909.54    323.98276    323.98276    60824.223    60824.223   -1900.3133   -1900.3133 
    9000   -22730.962   -22730.962   -22908.792   -22908.792    344.02386    344.02386    60751.007    60751.007    505.13288    505.13288 
Loop time of 196.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.638 hours/ns, 5.084 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.76     | 195.76     | 195.76     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14858    | 0.14858    | 0.14858    |   0.0 |  0.08
Output  | 0.00017955 | 0.00017955 | 0.00017955 |   0.0 |  0.00
Modify  | 0.69367    | 0.69367    | 0.69367    |   0.0 |  0.35
Other   |            | 0.09774    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311864.0 ave      311864 max      311864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311864
Ave neighs/atom = 77.966000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.371313427892, Press = 4.21038953145569
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
    9000   -22730.962   -22730.962   -22908.792   -22908.792    344.02386    344.02386    60751.007    60751.007    505.13288    505.13288 
   10000   -22739.643   -22739.643   -22909.174   -22909.174    327.96848    327.96848    60748.354    60748.354    460.54051    460.54051 
Loop time of 197.842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.956 hours/ns, 5.055 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.9      | 196.9      | 196.9      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14907    | 0.14907    | 0.14907    |   0.0 |  0.08
Output  | 0.00022229 | 0.00022229 | 0.00022229 |   0.0 |  0.00
Modify  | 0.69394    | 0.69394    | 0.69394    |   0.0 |  0.35
Other   |            | 0.09759    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311840.0 ave      311840 max      311840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311840
Ave neighs/atom = 77.960000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.512096821263, Press = -4.3816896217776
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   10000   -22739.643   -22739.643   -22909.174   -22909.174    327.96848    327.96848    60748.354    60748.354    460.54051    460.54051 
   11000   -22735.609   -22735.609   -22907.586   -22907.586    332.70151    332.70151    60785.888    60785.888   -540.57833   -540.57833 
Loop time of 200.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.623 hours/ns, 4.994 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.28     | 199.28     | 199.28     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15009    | 0.15009    | 0.15009    |   0.0 |  0.07
Output  | 0.00017807 | 0.00017807 | 0.00017807 |   0.0 |  0.00
Modify  | 0.71088    | 0.71088    | 0.71088    |   0.0 |  0.36
Other   |            | 0.09836    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311844.0 ave      311844 max      311844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311844
Ave neighs/atom = 77.961000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.866920877962, Press = -0.25746589997462
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   11000   -22735.609   -22735.609   -22907.586   -22907.586    332.70151    332.70151    60785.888    60785.888   -540.57833   -540.57833 
   12000   -22736.469   -22736.469   -22910.336   -22910.336     336.3565     336.3565    60732.705    60732.705    881.61773    881.61773 
Loop time of 197.253 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.793 hours/ns, 5.070 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.31     | 196.31     | 196.31     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14905    | 0.14905    | 0.14905    |   0.0 |  0.08
Output  | 0.00017839 | 0.00017839 | 0.00017839 |   0.0 |  0.00
Modify  | 0.69538    | 0.69538    | 0.69538    |   0.0 |  0.35
Other   |            | 0.09729    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311780.0 ave      311780 max      311780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311780
Ave neighs/atom = 77.945000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.899391912375, Press = 1.90529743889281
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   12000   -22736.469   -22736.469   -22910.336   -22910.336     336.3565     336.3565    60732.705    60732.705    881.61773    881.61773 
   13000   -22739.969   -22739.969   -22908.096   -22908.096    325.25206    325.25206    60754.059    60754.059    390.02115    390.02115 
Loop time of 203.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.563 hours/ns, 4.911 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.65     | 202.65     | 202.65     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15265    | 0.15265    | 0.15265    |   0.0 |  0.07
Output  | 0.00018907 | 0.00018907 | 0.00018907 |   0.0 |  0.00
Modify  | 0.725      | 0.725      | 0.725      |   0.0 |  0.36
Other   |            | 0.0996     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311888.0 ave      311888 max      311888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311888
Ave neighs/atom = 77.972000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.884879383068, Press = -7.37533809928613
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   13000   -22739.969   -22739.969   -22908.096   -22908.096    325.25206    325.25206    60754.059    60754.059    390.02115    390.02115 
   14000   -22737.114   -22737.114   -22909.068   -22909.068    332.65798    332.65798    60827.811    60827.811   -1779.3184   -1779.3184 
Loop time of 198.172 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.048 hours/ns, 5.046 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.22     | 197.22     | 197.22     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15027    | 0.15027    | 0.15027    |   0.0 |  0.08
Output  | 0.00022429 | 0.00022429 | 0.00022429 |   0.0 |  0.00
Modify  | 0.69976    | 0.69976    | 0.69976    |   0.0 |  0.35
Other   |            | 0.09835    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311874.0 ave      311874 max      311874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311874
Ave neighs/atom = 77.968500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.774723503497, Press = 3.94882564775317
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   14000   -22737.114   -22737.114   -22909.068   -22909.068    332.65798    332.65798    60827.811    60827.811   -1779.3184   -1779.3184 
   15000   -22740.926   -22740.926   -22912.346   -22912.346     331.6232     331.6232    60704.725    60704.725    1534.9226    1534.9226 
Loop time of 198.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.273 hours/ns, 5.026 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.03     | 198.03     | 198.03     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14933    | 0.14933    | 0.14933    |   0.0 |  0.08
Output  | 0.00043937 | 0.00043937 | 0.00043937 |   0.0 |  0.00
Modify  | 0.70466    | 0.70466    | 0.70466    |   0.0 |  0.35
Other   |            | 0.09763    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311864.0 ave      311864 max      311864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311864
Ave neighs/atom = 77.966000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.632286911538, Press = 0.349556362593973
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   15000   -22740.926   -22740.926   -22912.346   -22912.346     331.6232     331.6232    60704.725    60704.725    1534.9226    1534.9226 
   16000   -22736.854   -22736.854   -22908.511   -22908.511    332.08252    332.08252    60802.213    60802.213   -939.69141   -939.69141 
Loop time of 197.219 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.783 hours/ns, 5.071 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.27     | 196.27     | 196.27     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1496     | 0.1496     | 0.1496     |   0.0 |  0.08
Output  | 0.00017918 | 0.00017918 | 0.00017918 |   0.0 |  0.00
Modify  | 0.69851    | 0.69851    | 0.69851    |   0.0 |  0.35
Other   |            | 0.09842    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311888.0 ave      311888 max      311888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311888
Ave neighs/atom = 77.972000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.540775233583, Press = -1.9603080943045
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   16000   -22736.854   -22736.854   -22908.511   -22908.511    332.08252    332.08252    60802.213    60802.213   -939.69141   -939.69141 
   17000   -22734.831   -22734.831   -22909.678   -22909.678    338.25455    338.25455    60769.502    60769.502   -116.03823   -116.03823 
Loop time of 197.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.773 hours/ns, 5.071 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.24     | 196.24     | 196.24     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14787    | 0.14787    | 0.14787    |   0.0 |  0.07
Output  | 0.0001788  | 0.0001788  | 0.0001788  |   0.0 |  0.00
Modify  | 0.69531    | 0.69531    | 0.69531    |   0.0 |  0.35
Other   |            | 0.09805    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311846.0 ave      311846 max      311846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311846
Ave neighs/atom = 77.961500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.503941184555, Press = 3.56901078348886
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   17000   -22734.831   -22734.831   -22909.678   -22909.678    338.25455    338.25455    60769.502    60769.502   -116.03823   -116.03823 
   18000   -22740.246   -22740.246   -22913.741   -22913.741    335.63615    335.63615     60709.03     60709.03    1273.2105    1273.2105 
Loop time of 198.951 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.264 hours/ns, 5.026 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198        | 198        | 198        |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14927    | 0.14927    | 0.14927    |   0.0 |  0.08
Output  | 0.00018318 | 0.00018318 | 0.00018318 |   0.0 |  0.00
Modify  | 0.70482    | 0.70482    | 0.70482    |   0.0 |  0.35
Other   |            | 0.0992     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311892.0 ave      311892 max      311892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311892
Ave neighs/atom = 77.973000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.594913672312, Press = -1.90826830781379
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   18000   -22740.246   -22740.246   -22913.741   -22913.741    335.63615    335.63615     60709.03     60709.03    1273.2105    1273.2105 
   19000   -22734.924   -22734.924   -22906.061   -22906.061    331.07594    331.07594    60813.949    60813.949   -1130.9676   -1130.9676 
Loop time of 199.677 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.466 hours/ns, 5.008 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.72     | 198.72     | 198.72     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15071    | 0.15071    | 0.15071    |   0.0 |  0.08
Output  | 0.00017711 | 0.00017711 | 0.00017711 |   0.0 |  0.00
Modify  | 0.70731    | 0.70731    | 0.70731    |   0.0 |  0.35
Other   |            | 0.09863    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311854.0 ave      311854 max      311854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311854
Ave neighs/atom = 77.963500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.676243493972, Press = -0.892254855501107
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   19000   -22734.924   -22734.924   -22906.061   -22906.061    331.07594    331.07594    60813.949    60813.949   -1130.9676   -1130.9676 
   20000   -22742.652   -22742.652    -22912.99    -22912.99    329.53151    329.53151    60724.267    60724.267    955.34652    955.34652 
Loop time of 200.669 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.742 hours/ns, 4.983 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.7      | 199.7      | 199.7      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15153    | 0.15153    | 0.15153    |   0.0 |  0.08
Output  | 0.00018827 | 0.00018827 | 0.00018827 |   0.0 |  0.00
Modify  | 0.71545    | 0.71545    | 0.71545    |   0.0 |  0.36
Other   |            | 0.09956    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311834.0 ave      311834 max      311834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311834
Ave neighs/atom = 77.958500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.575634069453, Press = 1.38428816160507
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   20000   -22742.652   -22742.652    -22912.99    -22912.99    329.53151    329.53151    60724.267    60724.267    955.34652    955.34652 
   21000   -22733.836   -22733.836   -22907.427   -22907.427    335.82389    335.82389    60759.554    60759.554    199.55546    199.55546 
Loop time of 197.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 54.984 hours/ns, 5.052 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.99     | 196.99     | 196.99     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14837    | 0.14837    | 0.14837    |   0.0 |  0.07
Output  | 0.0001805  | 0.0001805  | 0.0001805  |   0.0 |  0.00
Modify  | 0.70017    | 0.70017    | 0.70017    |   0.0 |  0.35
Other   |            | 0.09791    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311886.0 ave      311886 max      311886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311886
Ave neighs/atom = 77.971500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.596750828551, Press = -1.07023137124657
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   21000   -22733.836   -22733.836   -22907.427   -22907.427    335.82389    335.82389    60759.554    60759.554    199.55546    199.55546 
   22000   -22743.033   -22743.033   -22912.732   -22912.732    328.29309    328.29309    60762.712    60762.712   -318.57478   -318.57478 
Loop time of 199.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.495 hours/ns, 5.005 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.83     | 198.83     | 198.83     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14974    | 0.14974    | 0.14974    |   0.0 |  0.07
Output  | 0.00018068 | 0.00018068 | 0.00018068 |   0.0 |  0.00
Modify  | 0.7048     | 0.7048     | 0.7048     |   0.0 |  0.35
Other   |            | 0.0997     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311816.0 ave      311816 max      311816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311816
Ave neighs/atom = 77.954000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.577558604852, Press = 0.0751802369693108
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   22000   -22743.033   -22743.033   -22912.732   -22912.732    328.29309    328.29309    60762.712    60762.712   -318.57478   -318.57478 
   23000   -22743.189   -22743.189   -22910.759   -22910.759    324.17621    324.17621    60729.098    60729.098    833.98047    833.98047 
Loop time of 198.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.183 hours/ns, 5.034 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.71     | 197.71     | 197.71     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14929    | 0.14929    | 0.14929    |   0.0 |  0.08
Output  | 0.00022598 | 0.00022598 | 0.00022598 |   0.0 |  0.00
Modify  | 0.70145    | 0.70145    | 0.70145    |   0.0 |  0.35
Other   |            | 0.09881    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311854.0 ave      311854 max      311854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311854
Ave neighs/atom = 77.963500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.554605791678, Press = 0.10638382667508
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   23000   -22743.189   -22743.189   -22910.759   -22910.759    324.17621    324.17621    60729.098    60729.098    833.98047    833.98047 
   24000   -22736.297   -22736.297   -22908.026   -22908.026    332.22274    332.22274    60804.888    60804.888   -1036.3322   -1036.3322 
Loop time of 198.572 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.159 hours/ns, 5.036 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.62     | 197.62     | 197.62     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15123    | 0.15123    | 0.15123    |   0.0 |  0.08
Output  | 0.00018189 | 0.00018189 | 0.00018189 |   0.0 |  0.00
Modify  | 0.70204    | 0.70204    | 0.70204    |   0.0 |  0.35
Other   |            | 0.09849    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311882.0 ave      311882 max      311882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311882
Ave neighs/atom = 77.970500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.445187879651, Press = -1.62072555661982
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   24000   -22736.297   -22736.297   -22908.026   -22908.026    332.22274    332.22274    60804.888    60804.888   -1036.3322   -1036.3322 
   25000   -22746.111   -22746.111   -22915.857   -22915.857    328.38496    328.38496    60737.208    60737.208    214.67401    214.67401 
Loop time of 199.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.415 hours/ns, 5.013 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.53     | 198.53     | 198.53     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1513     | 0.1513     | 0.1513     |   0.0 |  0.08
Output  | 0.00017957 | 0.00017957 | 0.00017957 |   0.0 |  0.00
Modify  | 0.7092     | 0.7092     | 0.7092     |   0.0 |  0.36
Other   |            | 0.0978     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311814.0 ave      311814 max      311814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311814
Ave neighs/atom = 77.953500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.362769853503, Press = 2.37155719827953
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   25000   -22746.111   -22746.111   -22915.857   -22915.857    328.38496    328.38496    60737.208    60737.208    214.67401    214.67401 
   26000    -22740.32    -22740.32   -22913.384   -22913.384    334.80385    334.80385    60700.643    60700.643    1565.9084    1565.9084 
Loop time of 200.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.585 hours/ns, 4.997 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.15     | 199.15     | 199.15     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15036    | 0.15036    | 0.15036    |   0.0 |  0.08
Output  | 0.00017949 | 0.00017949 | 0.00017949 |   0.0 |  0.00
Modify  | 0.7088     | 0.7088     | 0.7088     |   0.0 |  0.35
Other   |            | 0.09966    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311878.0 ave      311878 max      311878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311878
Ave neighs/atom = 77.969500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.324521472906, Press = -1.97622197846222
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   26000    -22740.32    -22740.32   -22913.384   -22913.384    334.80385    334.80385    60700.643    60700.643    1565.9084    1565.9084 
   27000   -22733.599   -22733.599   -22908.431   -22908.431    338.22464    338.22464    60815.245    60815.245   -1462.9745   -1462.9745 
Loop time of 200.532 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.703 hours/ns, 4.987 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.56     | 199.56     | 199.56     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1516     | 0.1516     | 0.1516     |   0.0 |  0.08
Output  | 0.00017804 | 0.00017804 | 0.00017804 |   0.0 |  0.00
Modify  | 0.71716    | 0.71716    | 0.71716    |   0.0 |  0.36
Other   |            | 0.09921    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311910.0 ave      311910 max      311910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311910
Ave neighs/atom = 77.977500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.320044348124, Press = -0.223824617136457
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   27000   -22733.599   -22733.599   -22908.431   -22908.431    338.22464    338.22464    60815.245    60815.245   -1462.9745   -1462.9745 
   28000   -22737.763   -22737.763     -22911.2     -22911.2    335.52567    335.52567    60740.686    60740.686    567.66308    567.66308 
Loop time of 204.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.681 hours/ns, 4.901 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.07     | 203.07     | 203.07     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15435    | 0.15435    | 0.15435    |   0.0 |  0.08
Output  | 0.00017754 | 0.00017754 | 0.00017754 |   0.0 |  0.00
Modify  | 0.72615    | 0.72615    | 0.72615    |   0.0 |  0.36
Other   |            | 0.09948    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311836.0 ave      311836 max      311836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311836
Ave neighs/atom = 77.959000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.309264662066, Press = 0.644919404890002
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   28000   -22737.763   -22737.763     -22911.2     -22911.2    335.52567    335.52567    60740.686    60740.686    567.66308    567.66308 
   29000   -22744.041   -22744.041   -22914.694   -22914.694    330.14017    330.14017    60754.716    60754.716   -215.73837   -215.73837 
Loop time of 203.445 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.513 hours/ns, 4.915 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.47     | 202.47     | 202.47     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15321    | 0.15321    | 0.15321    |   0.0 |  0.08
Output  | 0.000252   | 0.000252   | 0.000252   |   0.0 |  0.00
Modify  | 0.72271    | 0.72271    | 0.72271    |   0.0 |  0.36
Other   |            | 0.09906    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311854.0 ave      311854 max      311854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311854
Ave neighs/atom = 77.963500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.293918286775, Press = -0.777835519335499
next a
jump SELF 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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 
   29000   -22744.041   -22744.041   -22914.694   -22914.694    330.14017    330.14017    60754.716    60754.716   -215.73837   -215.73837 
   30000   -22737.194   -22737.194   -22908.246   -22908.246    330.91237    330.91237    60776.392    60776.392   -335.85711   -335.85711 
Loop time of 201.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.861 hours/ns, 4.973 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.13     | 200.13     | 200.13     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15164    | 0.15164    | 0.15164    |   0.0 |  0.08
Output  | 0.00017859 | 0.00017859 | 0.00017859 |   0.0 |  0.00
Modify  | 0.72136    | 0.72136    | 0.72136    |   0.0 |  0.36
Other   |            | 0.09913    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311888.0 ave      311888 max      311888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311888
Ave neighs/atom = 77.972000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
60759.6871798188

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0