# 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 5.428877472877502*${_u_distance}
variable latticeconst_converted equal 5.428877472877502*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4288774728775
Lattice spacing in x,y,z = 5.4288775 5.4288775 5.4288775
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 (54.288775 54.288775 54.288775)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.288775 54.288775 54.288775)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160003.734725217    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160003.734725217/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160003.734725217/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160003.734725217/(1*1*${_u_distance})
variable      V0_metal equal 160003.734725217/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160003.734725217*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160003.734725217 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_903987585848_005#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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36682.856   -36682.856   -37027.317   -37027.317       333.15       333.15    160003.73    160003.73    2299.4734    2299.4734 
    1000   -36305.886   -36305.886   -36665.226   -36665.226    347.54024    347.54024    161116.72    161116.72   -241.05223   -241.05223 
Loop time of 53.4913 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.615 ns/day, 14.859 hours/ns, 18.695 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    | 52.787     | 52.787     | 52.787     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046555   | 0.046555   | 0.046555   |   0.0 |  0.09
Output  | 0.00034822 | 0.00034822 | 0.00034822 |   0.0 |  0.00
Modify  | 0.58508    | 0.58508    | 0.58508    |   0.0 |  1.09
Other   |            | 0.07233    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36305.886   -36305.886   -36665.226   -36665.226    347.54024    347.54024    161116.72    161116.72   -241.05223   -241.05223 
    2000   -36342.471   -36342.471    -36687.06    -36687.06    333.27385    333.27385    161038.26    161038.26    40.943947    40.943947 
Loop time of 55.2916 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.563 ns/day, 15.359 hours/ns, 18.086 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    | 54.566     | 54.566     | 54.566     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047852   | 0.047852   | 0.047852   |   0.0 |  0.09
Output  | 0.00016406 | 0.00016406 | 0.00016406 |   0.0 |  0.00
Modify  | 0.60477    | 0.60477    | 0.60477    |   0.0 |  1.09
Other   |            | 0.07234    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36342.471   -36342.471    -36687.06    -36687.06    333.27385    333.27385    161038.26    161038.26    40.943947    40.943947 
    3000   -36326.383   -36326.383   -36668.937   -36668.937    331.30589    331.30589    160969.36    160969.36    412.10909    412.10909 
Loop time of 55.8433 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.547 ns/day, 15.512 hours/ns, 17.907 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    | 55.109     | 55.109     | 55.109     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048045   | 0.048045   | 0.048045   |   0.0 |  0.09
Output  | 0.00027517 | 0.00027517 | 0.00027517 |   0.0 |  0.00
Modify  | 0.61187    | 0.61187    | 0.61187    |   0.0 |  1.10
Other   |            | 0.07417    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36326.383   -36326.383   -36668.937   -36668.937    331.30589    331.30589    160969.36    160969.36    412.10909    412.10909 
    4000   -36334.895   -36334.895   -36680.487   -36680.487     334.2432     334.2432    161056.56    161056.56   -57.433259   -57.433259 
Loop time of 57.4457 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.504 ns/day, 15.957 hours/ns, 17.408 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    | 56.679     | 56.679     | 56.679     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049554   | 0.049554   | 0.049554   |   0.0 |  0.09
Output  | 0.00018019 | 0.00018019 | 0.00018019 |   0.0 |  0.00
Modify  | 0.63765    | 0.63765    | 0.63765    |   0.0 |  1.11
Other   |            | 0.07955    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36334.895   -36334.895   -36680.487   -36680.487     334.2432     334.2432    161056.56    161056.56   -57.433259   -57.433259 
    5000   -36332.772   -36332.772   -36679.751   -36679.751    335.58474    335.58474    161111.79    161111.79   -434.79962   -434.79962 
Loop time of 56.9623 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.517 ns/day, 15.823 hours/ns, 17.555 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    | 56.202     | 56.202     | 56.202     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049272   | 0.049272   | 0.049272   |   0.0 |  0.09
Output  | 0.00010122 | 0.00010122 | 0.00010122 |   0.0 |  0.00
Modify  | 0.6325     | 0.6325     | 0.6325     |   0.0 |  1.11
Other   |            | 0.07833    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 335.62437559279, Press = 294.28209424075
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36332.772   -36332.772   -36679.751   -36679.751    335.58474    335.58474    161111.79    161111.79   -434.79962   -434.79962 
    6000   -36327.448   -36327.448   -36667.227   -36667.227    328.62159    328.62159    160848.75    160848.75     1025.835     1025.835 
Loop time of 55.9113 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.545 ns/day, 15.531 hours/ns, 17.885 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    | 55.156     | 55.156     | 55.156     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048614   | 0.048614   | 0.048614   |   0.0 |  0.09
Output  | 0.00085907 | 0.00085907 | 0.00085907 |   0.0 |  0.00
Modify  | 0.62946    | 0.62946    | 0.62946    |   0.0 |  1.13
Other   |            | 0.07634    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 332.895085004856, Press = 26.8658375341354
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36327.448   -36327.448   -36667.227   -36667.227    328.62159    328.62159    160848.75    160848.75     1025.835     1025.835 
    7000   -36335.238   -36335.238   -36682.331   -36682.331    335.69547    335.69547    161083.21    161083.21    -326.4201    -326.4201 
Loop time of 57.9285 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.491 ns/day, 16.091 hours/ns, 17.263 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    | 57.118     | 57.118     | 57.118     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051426   | 0.051426   | 0.051426   |   0.0 |  0.09
Output  | 0.00023063 | 0.00023063 | 0.00023063 |   0.0 |  0.00
Modify  | 0.67036    | 0.67036    | 0.67036    |   0.0 |  1.16
Other   |            | 0.08822    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.079613792763, Press = -4.74946463202956
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36335.238   -36335.238   -36682.331   -36682.331    335.69547    335.69547    161083.21    161083.21    -326.4201    -326.4201 
    8000   -36326.261   -36326.261   -36669.661   -36669.661    332.12352    332.12352    161111.66    161111.66   -489.56515   -489.56515 
Loop time of 55.2792 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.563 ns/day, 15.355 hours/ns, 18.090 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    | 54.536     | 54.536     | 54.536     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048028   | 0.048028   | 0.048028   |   0.0 |  0.09
Output  | 0.00024921 | 0.00024921 | 0.00024921 |   0.0 |  0.00
Modify  | 0.61876    | 0.61876    | 0.61876    |   0.0 |  1.12
Other   |            | 0.07591    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.101041523398, Press = 9.43772150305754
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36326.261   -36326.261   -36669.661   -36669.661    332.12352    332.12352    161111.66    161111.66   -489.56515   -489.56515 
    9000   -36336.507   -36336.507   -36682.684   -36682.684    334.80983    334.80983    160965.99    160965.99    402.93462    402.93462 
Loop time of 56.1294 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.539 ns/day, 15.591 hours/ns, 17.816 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    | 55.368     | 55.368     | 55.368     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048976   | 0.048976   | 0.048976   |   0.0 |  0.09
Output  | 0.00012968 | 0.00012968 | 0.00012968 |   0.0 |  0.00
Modify  | 0.63333    | 0.63333    | 0.63333    |   0.0 |  1.13
Other   |            | 0.07901    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.064531179533, Press = 5.65060960110311
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36336.507   -36336.507   -36682.684   -36682.684    334.80983    334.80983    160965.99    160965.99    402.93462    402.93462 
   10000   -36329.649   -36329.649   -36669.894   -36669.894    329.07296    329.07296    161067.19    161067.19   -148.52104   -148.52104 
Loop time of 53.5797 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.613 ns/day, 14.883 hours/ns, 18.664 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    | 52.872     | 52.872     | 52.872     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045992   | 0.045992   | 0.045992   |   0.0 |  0.09
Output  | 0.0001273  | 0.0001273  | 0.0001273  |   0.0 |  0.00
Modify  | 0.59298    | 0.59298    | 0.59298    |   0.0 |  1.11
Other   |            | 0.06858    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.13952085469, Press = 1.43923434448594
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36329.649   -36329.649   -36669.894   -36669.894    329.07296    329.07296    161067.19    161067.19   -148.52104   -148.52104 
   11000   -36336.669   -36336.669   -36686.474   -36686.474    338.31861    338.31861    161046.47    161046.47   -71.347771   -71.347771 
Loop time of 53.3557 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.619 ns/day, 14.821 hours/ns, 18.742 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    | 52.652     | 52.652     | 52.652     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045813   | 0.045813   | 0.045813   |   0.0 |  0.09
Output  | 0.00012532 | 0.00012532 | 0.00012532 |   0.0 |  0.00
Modify  | 0.59047    | 0.59047    | 0.59047    |   0.0 |  1.11
Other   |            | 0.06696    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.139559271613, Press = 6.02175738161166
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36336.669   -36336.669   -36686.474   -36686.474    338.31861    338.31861    161046.47    161046.47   -71.347771   -71.347771 
   12000    -36329.25    -36329.25   -36670.874   -36670.874    330.40586    330.40586    160888.81    160888.81    821.07724    821.07724 
Loop time of 53.4085 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.618 ns/day, 14.836 hours/ns, 18.724 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    | 52.703     | 52.703     | 52.703     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046218   | 0.046218   | 0.046218   |   0.0 |  0.09
Output  | 0.00012744 | 0.00012744 | 0.00012744 |   0.0 |  0.00
Modify  | 0.5919     | 0.5919     | 0.5919     |   0.0 |  1.11
Other   |            | 0.06693    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.033127602532, Press = 2.53190016801891
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -36329.25    -36329.25   -36670.874   -36670.874    330.40586    330.40586    160888.81    160888.81    821.07724    821.07724 
   13000   -36332.126   -36332.126    -36676.81    -36676.81    333.36561    333.36561    161089.86    161089.86   -318.28117   -318.28117 
Loop time of 53.5295 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.614 ns/day, 14.869 hours/ns, 18.681 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    | 52.823     | 52.823     | 52.823     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045694   | 0.045694   | 0.045694   |   0.0 |  0.09
Output  | 0.00012539 | 0.00012539 | 0.00012539 |   0.0 |  0.00
Modify  | 0.59346    | 0.59346    | 0.59346    |   0.0 |  1.11
Other   |            | 0.06715    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 332.868698763706, Press = -0.636736790446641
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36332.126   -36332.126    -36676.81    -36676.81    333.36561    333.36561    161089.86    161089.86   -318.28117   -318.28117 
   14000   -36336.099   -36336.099   -36674.324   -36674.324    327.11915    327.11915    161093.85    161093.85   -482.43272   -482.43272 
Loop time of 53.3322 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.620 ns/day, 14.815 hours/ns, 18.750 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    | 52.63      | 52.63      | 52.63      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045925   | 0.045925   | 0.045925   |   0.0 |  0.09
Output  | 9.1425e-05 | 9.1425e-05 | 9.1425e-05 |   0.0 |  0.00
Modify  | 0.58943    | 0.58943    | 0.58943    |   0.0 |  1.11
Other   |            | 0.06652    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 332.847849035169, Press = 3.2768564051403
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36336.099   -36336.099   -36674.324   -36674.324    327.11915    327.11915    161093.85    161093.85   -482.43272   -482.43272 
   15000   -36327.244   -36327.244   -36672.945   -36672.945    334.34913    334.34913    160954.36    160954.36    509.94334    509.94334 
Loop time of 53.606 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.612 ns/day, 14.891 hours/ns, 18.655 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    | 52.898     | 52.898     | 52.898     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046186   | 0.046186   | 0.046186   |   0.0 |  0.09
Output  | 0.00012726 | 0.00012726 | 0.00012726 |   0.0 |  0.00
Modify  | 0.59417    | 0.59417    | 0.59417    |   0.0 |  1.11
Other   |            | 0.06717    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 332.88052727334, Press = 2.02980673208651
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36327.244   -36327.244   -36672.945   -36672.945    334.34913    334.34913    160954.36    160954.36    509.94334    509.94334 
   16000   -36333.408   -36333.408   -36674.901   -36674.901    330.27975    330.27975    161084.49    161084.49   -329.32173   -329.32173 
Loop time of 53.5814 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.613 ns/day, 14.884 hours/ns, 18.663 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    | 52.875     | 52.875     | 52.875     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046054   | 0.046054   | 0.046054   |   0.0 |  0.09
Output  | 9.8736e-05 | 9.8736e-05 | 9.8736e-05 |   0.0 |  0.00
Modify  | 0.59334    | 0.59334    | 0.59334    |   0.0 |  1.11
Other   |            | 0.06715    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 332.928037912048, Press = -1.04811057603928
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36333.408   -36333.408   -36674.901   -36674.901    330.27975    330.27975    161084.49    161084.49   -329.32173   -329.32173 
   17000   -36326.374   -36326.374   -36670.718   -36670.718    333.03691    333.03691    161238.98    161238.98   -1156.7594   -1156.7594 
Loop time of 53.4743 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.616 ns/day, 14.854 hours/ns, 18.701 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    | 52.771     | 52.771     | 52.771     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045877   | 0.045877   | 0.045877   |   0.0 |  0.09
Output  | 9.1442e-05 | 9.1442e-05 | 9.1442e-05 |   0.0 |  0.00
Modify  | 0.59082    | 0.59082    | 0.59082    |   0.0 |  1.10
Other   |            | 0.06667    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.092409979342, Press = 3.45483841903908
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36326.374   -36326.374   -36670.718   -36670.718    333.03691    333.03691    161238.98    161238.98   -1156.7594   -1156.7594 
   18000   -36328.574   -36328.574   -36673.349   -36673.349     333.4537     333.4537    160937.52    160937.52    554.67758    554.67758 
Loop time of 51.2224 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.687 ns/day, 14.228 hours/ns, 19.523 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    | 50.555     | 50.555     | 50.555     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043704   | 0.043704   | 0.043704   |   0.0 |  0.09
Output  | 0.00013156 | 0.00013156 | 0.00013156 |   0.0 |  0.00
Modify  | 0.56042    | 0.56042    | 0.56042    |   0.0 |  1.09
Other   |            | 0.06275    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.106612713932, Press = 2.14335356693749
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36328.574   -36328.574   -36673.349   -36673.349     333.4537     333.4537    160937.52    160937.52    554.67758    554.67758 
   19000   -36331.402   -36331.402   -36672.101   -36672.101    329.51167    329.51167    161043.32    161043.32   -136.29512   -136.29512 
Loop time of 50.7683 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.702 ns/day, 14.102 hours/ns, 19.697 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    | 50.108     | 50.108     | 50.108     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043612   | 0.043612   | 0.043612   |   0.0 |  0.09
Output  | 8.6467e-05 | 8.6467e-05 | 8.6467e-05 |   0.0 |  0.00
Modify  | 0.55452    | 0.55452    | 0.55452    |   0.0 |  1.09
Other   |            | 0.06178    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.049595194405, Press = 0.219081400208496
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36331.402   -36331.402   -36672.101   -36672.101    329.51167    329.51167    161043.32    161043.32   -136.29512   -136.29512 
   20000   -36333.765   -36333.765   -36683.419   -36683.419    338.17257    338.17257    161141.85    161141.85   -666.93443   -666.93443 
Loop time of 50.756 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.702 ns/day, 14.099 hours/ns, 19.702 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    | 50.096     | 50.096     | 50.096     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04369    | 0.04369    | 0.04369    |   0.0 |  0.09
Output  | 0.00012287 | 0.00012287 | 0.00012287 |   0.0 |  0.00
Modify  | 0.55468    | 0.55468    | 0.55468    |   0.0 |  1.09
Other   |            | 0.06189    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 332.942832637838, Press = 1.54122303726607
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36333.765   -36333.765   -36683.419   -36683.419    338.17257    338.17257    161141.85    161141.85   -666.93443   -666.93443 
   21000   -36324.492   -36324.492    -36675.14    -36675.14    339.13456    339.13456    160971.68    160971.68      492.356      492.356 
Loop time of 50.777 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.702 ns/day, 14.105 hours/ns, 19.694 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    | 50.116     | 50.116     | 50.116     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043776   | 0.043776   | 0.043776   |   0.0 |  0.09
Output  | 0.0001304  | 0.0001304  | 0.0001304  |   0.0 |  0.00
Modify  | 0.55487    | 0.55487    | 0.55487    |   0.0 |  1.09
Other   |            | 0.06184    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.020251592097, Press = 2.1135275251216
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36324.492   -36324.492    -36675.14    -36675.14    339.13456    339.13456    160971.68    160971.68      492.356      492.356 
   22000   -36335.871   -36335.871   -36679.111   -36679.111    331.96857    331.96857    161009.54    161009.54    92.365398    92.365398 
Loop time of 50.7659 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.702 ns/day, 14.102 hours/ns, 19.698 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    | 50.106     | 50.106     | 50.106     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043643   | 0.043643   | 0.043643   |   0.0 |  0.09
Output  | 8.7485e-05 | 8.7485e-05 | 8.7485e-05 |   0.0 |  0.00
Modify  | 0.55465    | 0.55465    | 0.55465    |   0.0 |  1.09
Other   |            | 0.06175    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.072604377269, Press = 0.417585690462946
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36335.871   -36335.871   -36679.111   -36679.111    331.96857    331.96857    161009.54    161009.54    92.365398    92.365398 
   23000    -36334.57    -36334.57   -36680.775   -36680.775    334.83661    334.83661    161105.62    161105.62   -534.76187   -534.76187 
Loop time of 50.7794 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.701 ns/day, 14.105 hours/ns, 19.693 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    | 50.119     | 50.119     | 50.119     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0438     | 0.0438     | 0.0438     |   0.0 |  0.09
Output  | 8.682e-05  | 8.682e-05  | 8.682e-05  |   0.0 |  0.00
Modify  | 0.5549     | 0.5549     | 0.5549     |   0.0 |  1.09
Other   |            | 0.06176    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.058895435622, Press = 1.46282043555173
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -36334.57    -36334.57   -36680.775   -36680.775    334.83661    334.83661    161105.62    161105.62   -534.76187   -534.76187 
   24000   -36326.422   -36326.422   -36672.617   -36672.617    334.82691    334.82691     160936.9     160936.9    583.80364    583.80364 
Loop time of 50.7687 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.702 ns/day, 14.102 hours/ns, 19.697 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    | 50.108     | 50.108     | 50.108     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043609   | 0.043609   | 0.043609   |   0.0 |  0.09
Output  | 0.00012303 | 0.00012303 | 0.00012303 |   0.0 |  0.00
Modify  | 0.55485    | 0.55485    | 0.55485    |   0.0 |  1.09
Other   |            | 0.0618     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.068909885463, Press = 2.12411934825616
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36326.422   -36326.422   -36672.617   -36672.617    334.82691    334.82691     160936.9     160936.9    583.80364    583.80364 
   25000   -36328.702   -36328.702   -36676.599   -36676.599    336.47388    336.47388    160948.35    160948.35    536.90654    536.90654 
Loop time of 50.7702 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.702 ns/day, 14.103 hours/ns, 19.697 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    | 50.11      | 50.11      | 50.11      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043786   | 0.043786   | 0.043786   |   0.0 |  0.09
Output  | 8.6921e-05 | 8.6921e-05 | 8.6921e-05 |   0.0 |  0.00
Modify  | 0.55468    | 0.55468    | 0.55468    |   0.0 |  1.09
Other   |            | 0.06168    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.073722761868, Press = -0.348860964321444
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36328.702   -36328.702   -36676.599   -36676.599    336.47388    336.47388    160948.35    160948.35    536.90654    536.90654 
   26000   -36333.176   -36333.176   -36675.787   -36675.787    331.36154    331.36154    161109.13    161109.13   -418.81326   -418.81326 
Loop time of 50.878 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.698 ns/day, 14.133 hours/ns, 19.655 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    | 50.211     | 50.211     | 50.211     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0442     | 0.0442     | 0.0442     |   0.0 |  0.09
Output  | 0.00025212 | 0.00025212 | 0.00025212 |   0.0 |  0.00
Modify  | 0.55841    | 0.55841    | 0.55841    |   0.0 |  1.10
Other   |            | 0.06401    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.146371964645, Press = 1.06508051944578
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36333.176   -36333.176   -36675.787   -36675.787    331.36154    331.36154    161109.13    161109.13   -418.81326   -418.81326 
   27000   -36326.078   -36326.078    -36673.85    -36673.85    336.35238    336.35238    161026.55    161026.55    129.90163    129.90163 
Loop time of 50.9712 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.695 ns/day, 14.159 hours/ns, 19.619 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    | 50.301     | 50.301     | 50.301     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044139   | 0.044139   | 0.044139   |   0.0 |  0.09
Output  | 0.00012398 | 0.00012398 | 0.00012398 |   0.0 |  0.00
Modify  | 0.56055    | 0.56055    | 0.56055    |   0.0 |  1.10
Other   |            | 0.06535    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.191715660989, Press = 1.08745758242748
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36326.078   -36326.078    -36673.85    -36673.85    336.35238    336.35238    161026.55    161026.55    129.90163    129.90163 
   28000   -36336.108   -36336.108   -36675.888   -36675.888    328.62308    328.62308    161018.88    161018.88    32.857907    32.857907 
Loop time of 50.9703 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.695 ns/day, 14.158 hours/ns, 19.619 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    | 50.293     | 50.293     | 50.293     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044758   | 0.044758   | 0.044758   |   0.0 |  0.09
Output  | 0.00012186 | 0.00012186 | 0.00012186 |   0.0 |  0.00
Modify  | 0.56425    | 0.56425    | 0.56425    |   0.0 |  1.11
Other   |            | 0.068      |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.146465757105, Press = 0.581686269717795
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36336.108   -36336.108   -36675.888   -36675.888    328.62308    328.62308    161018.88    161018.88    32.857907    32.857907 
   29000   -36333.577   -36333.577   -36677.664   -36677.664    332.78834    332.78834    161084.34    161084.34   -291.05135   -291.05135 
Loop time of 50.9677 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.695 ns/day, 14.158 hours/ns, 19.620 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    | 50.298     | 50.298     | 50.298     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044681   | 0.044681   | 0.044681   |   0.0 |  0.09
Output  | 0.00022558 | 0.00022558 | 0.00022558 |   0.0 |  0.00
Modify  | 0.56026    | 0.56026    | 0.56026    |   0.0 |  1.10
Other   |            | 0.06483    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.117084262192, Press = 0.885800511052768
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36333.577   -36333.577   -36677.664   -36677.664    332.78834    332.78834    161084.34    161084.34   -291.05135   -291.05135 
   30000   -36332.716   -36332.716   -36678.701   -36678.701    334.62379    334.62379    161018.33    161018.33    58.260291    58.260291 
Loop time of 50.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.696 ns/day, 14.153 hours/ns, 19.626 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    | 50.287     | 50.287     | 50.287     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044308   | 0.044308   | 0.044308   |   0.0 |  0.09
Output  | 0.0002168  | 0.0002168  | 0.0002168  |   0.0 |  0.00
Modify  | 0.55726    | 0.55726    | 0.55726    |   0.0 |  1.09
Other   |            | 0.06321    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 333.061894120766, Press = 1.25791684071173
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36332.716   -36332.716   -36678.701   -36678.701    334.62379    334.62379    161018.33    161018.33    58.260291    58.260291 
   31000   -36338.423   -36338.423   -36675.247   -36675.247    325.76342    325.76342    160951.99    160951.99    527.12863    527.12863 
Loop time of 51.0415 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.693 ns/day, 14.178 hours/ns, 19.592 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    | 50.365     | 50.365     | 50.365     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044887   | 0.044887   | 0.044887   |   0.0 |  0.09
Output  | 0.00013206 | 0.00013206 | 0.00013206 |   0.0 |  0.00
Modify  | 0.56429    | 0.56429    | 0.56429    |   0.0 |  1.11
Other   |            | 0.06674    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      223998.0 ave      223998 max      223998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223998
Ave neighs/atom = 27.999750
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 = 333.049265615536, Press = 0.489562260979004
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36338.423   -36338.423   -36675.247   -36675.247    325.76342    325.76342    160951.99    160951.99    527.12863    527.12863 
   32000   -36327.859   -36327.859   -36677.051   -36677.051    337.72488    337.72488    161172.38    161172.38   -757.18964   -757.18964 
Loop time of 50.9938 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.694 ns/day, 14.165 hours/ns, 19.610 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    | 50.322     | 50.322     | 50.322     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044757   | 0.044757   | 0.044757   |   0.0 |  0.09
Output  | 0.00012122 | 0.00012122 | 0.00012122 |   0.0 |  0.00
Modify  | 0.56129    | 0.56129    | 0.56129    |   0.0 |  1.10
Other   |            | 0.06561    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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"
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
161034.382934581

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0