# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  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 (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.012 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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_996970420049_000#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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.652 | 8.652 | 8.652 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58677.576   -58677.576       -58960       -58960       273.15       273.15    44984.227    44984.227    6705.9553    6705.9553 
    1000    -58370.61    -58370.61    -58651.75    -58651.75    271.90782    271.90782    45234.422    45234.422    3918.1392    3918.1392 
Loop time of 167.329 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.480 hours/ns, 5.976 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    | 165.6      | 165.6      | 165.6      |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24774    | 0.24774    | 0.24774    |   0.0 |  0.15
Output  | 0.00031995 | 0.00031995 | 0.00031995 |   0.0 |  0.00
Modify  | 1.3151     | 1.3151     | 1.3151     |   0.0 |  0.79
Other   |            | 0.1626     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -58370.61    -58370.61    -58651.75    -58651.75    271.90782    271.90782    45234.422    45234.422    3918.1392    3918.1392 
    2000   -58399.619   -58399.619    -58674.07    -58674.07     265.4386     265.4386    45241.704    45241.704    1539.1798    1539.1798 
Loop time of 166.366 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.213 hours/ns, 6.011 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    | 164.66     | 164.66     | 164.66     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25353    | 0.25353    | 0.25353    |   0.0 |  0.15
Output  | 0.00026686 | 0.00026686 | 0.00026686 |   0.0 |  0.00
Modify  | 1.2928     | 1.2928     | 1.2928     |   0.0 |  0.78
Other   |            | 0.1606     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687772.0 ave      687772 max      687772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687772
Ave neighs/atom = 85.971500
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58399.619   -58399.619    -58674.07    -58674.07     265.4386     265.4386    45241.704    45241.704    1539.1798    1539.1798 
    3000   -58387.729   -58387.729   -58670.219   -58670.219    273.21443    273.21443    45257.739    45257.739    501.12838    501.12838 
Loop time of 166.628 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.286 hours/ns, 6.001 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    | 164.92     | 164.92     | 164.92     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25278    | 0.25278    | 0.25278    |   0.0 |  0.15
Output  | 0.0003192  | 0.0003192  | 0.0003192  |   0.0 |  0.00
Modify  | 1.2982     | 1.2982     | 1.2982     |   0.0 |  0.78
Other   |            | 0.16       |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687842.0 ave      687842 max      687842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687842
Ave neighs/atom = 85.980250
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58387.729   -58387.729   -58670.219   -58670.219    273.21443    273.21443    45257.739    45257.739    501.12838    501.12838 
    4000   -58390.042   -58390.042   -58675.104   -58675.104    275.70189    275.70189    45260.751    45260.751   -179.36833   -179.36833 
Loop time of 196.101 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.473 hours/ns, 5.099 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    | 194.01     | 194.01     | 194.01     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28657    | 0.28657    | 0.28657    |   0.0 |  0.15
Output  | 0.00026316 | 0.00026316 | 0.00026316 |   0.0 |  0.00
Modify  | 1.6166     | 1.6166     | 1.6166     |   0.0 |  0.82
Other   |            | 0.1872     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687822.0 ave      687822 max      687822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687822
Ave neighs/atom = 85.977750
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58390.042   -58390.042   -58675.104   -58675.104    275.70189    275.70189    45260.751    45260.751   -179.36833   -179.36833 
    5000    -58394.72    -58394.72   -58678.165   -58678.165     274.1373     274.1373     45262.87     45262.87   -569.63016   -569.63016 
Loop time of 179.878 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.480 ns/day, 49.966 hours/ns, 5.559 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    | 177.96     | 177.96     | 177.96     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26776    | 0.26776    | 0.26776    |   0.0 |  0.15
Output  | 0.000229   | 0.000229   | 0.000229   |   0.0 |  0.00
Modify  | 1.472      | 1.472      | 1.472      |   0.0 |  0.82
Other   |            | 0.1754     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687830.0 ave      687830 max      687830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687830
Ave neighs/atom = 85.978750
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 = 272.991588768011, Press = 685.175342185628
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -58394.72    -58394.72   -58678.165   -58678.165     274.1373     274.1373     45262.87     45262.87   -569.63016   -569.63016 
    6000   -58385.656   -58385.656   -58673.399   -58673.399    278.29447    278.29447    45288.299    45288.299   -2617.6003   -2617.6003 
Loop time of 197.449 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.438 ns/day, 54.847 hours/ns, 5.065 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.29     | 195.29     | 195.29     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28709    | 0.28709    | 0.28709    |   0.0 |  0.15
Output  | 0.0002306  | 0.0002306  | 0.0002306  |   0.0 |  0.00
Modify  | 1.676      | 1.676      | 1.676      |   0.0 |  0.85
Other   |            | 0.1917     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687866.0 ave      687866 max      687866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687866
Ave neighs/atom = 85.983250
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 = 272.844045082329, Press = 76.7226906200539
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58385.656   -58385.656   -58673.399   -58673.399    278.29447    278.29447    45288.299    45288.299   -2617.6003   -2617.6003 
    7000   -58395.997   -58395.997   -58677.239   -58677.239    272.00749    272.00749    45293.407    45293.407   -3488.7085   -3488.7085 
Loop time of 166.947 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.374 hours/ns, 5.990 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    | 165.2      | 165.2      | 165.2      |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25413    | 0.25413    | 0.25413    |   0.0 |  0.15
Output  | 0.00027063 | 0.00027063 | 0.00027063 |   0.0 |  0.00
Modify  | 1.3353     | 1.3353     | 1.3353     |   0.0 |  0.80
Other   |            | 0.1607     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687784.0 ave      687784 max      687784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687784
Ave neighs/atom = 85.973000
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 = 273.005753468382, Press = 26.2066443570378
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58395.997   -58395.997   -58677.239   -58677.239    272.00749    272.00749    45293.407    45293.407   -3488.7085   -3488.7085 
    8000   -58387.263   -58387.263   -58670.517   -58670.517    273.95307    273.95307    45281.573    45281.573   -1954.3215   -1954.3215 
Loop time of 187.698 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.138 hours/ns, 5.328 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.69     | 185.69     | 185.69     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27516    | 0.27516    | 0.27516    |   0.0 |  0.15
Output  | 0.00022731 | 0.00022731 | 0.00022731 |   0.0 |  0.00
Modify  | 1.5545     | 1.5545     | 1.5545     |   0.0 |  0.83
Other   |            | 0.1811     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687770.0 ave      687770 max      687770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687770
Ave neighs/atom = 85.971250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.117361528812, Press = 7.52667148405018
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58387.263   -58387.263   -58670.517   -58670.517    273.95307    273.95307    45281.573    45281.573   -1954.3215   -1954.3215 
    9000   -58392.054   -58392.054   -58673.665   -58673.665    272.36425    272.36425    45269.479    45269.479   -1015.7487   -1015.7487 
Loop time of 169.378 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.510 ns/day, 47.050 hours/ns, 5.904 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    | 167.6      | 167.6      | 167.6      |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25258    | 0.25258    | 0.25258    |   0.0 |  0.15
Output  | 0.00022769 | 0.00022769 | 0.00022769 |   0.0 |  0.00
Modify  | 1.3649     | 1.3649     | 1.3649     |   0.0 |  0.81
Other   |            | 0.1638     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687824.0 ave      687824 max      687824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687824
Ave neighs/atom = 85.978000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.036381701274, Press = 3.33397028878285
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58392.054   -58392.054   -58673.665   -58673.665    272.36425    272.36425    45269.479    45269.479   -1015.7487   -1015.7487 
   10000   -58393.887   -58393.887   -58676.444   -58676.444    273.27827    273.27827    45267.024    45267.024   -961.14128   -961.14128 
Loop time of 191.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.452 ns/day, 53.142 hours/ns, 5.227 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    | 189.26     | 189.26     | 189.26     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27746    | 0.27746    | 0.27746    |   0.0 |  0.15
Output  | 0.00027306 | 0.00027306 | 0.00027306 |   0.0 |  0.00
Modify  | 1.592      | 1.592      | 1.592      |   0.0 |  0.83
Other   |            | 0.1828     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687838.0 ave      687838 max      687838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687838
Ave neighs/atom = 85.979750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.126669709612, Press = -0.273047902489582
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58393.887   -58393.887   -58676.444   -58676.444    273.27827    273.27827    45267.024    45267.024   -961.14128   -961.14128 
   11000   -58385.734   -58385.734   -58669.637   -58669.637    274.58094    274.58094    45266.256    45266.256   -320.35097   -320.35097 
Loop time of 178.617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.484 ns/day, 49.616 hours/ns, 5.599 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    | 176.72     | 176.72     | 176.72     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26514    | 0.26514    | 0.26514    |   0.0 |  0.15
Output  | 0.00023076 | 0.00023076 | 0.00023076 |   0.0 |  0.00
Modify  | 1.4618     | 1.4618     | 1.4618     |   0.0 |  0.82
Other   |            | 0.1704     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687794.0 ave      687794 max      687794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687794
Ave neighs/atom = 85.974250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.109468733688, Press = -2.53265105703245
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58385.734   -58385.734   -58669.637   -58669.637    274.58094    274.58094    45266.256    45266.256   -320.35097   -320.35097 
   12000   -58392.596   -58392.596    -58674.27    -58674.27     272.4249     272.4249     45254.76     45254.76     456.4398     456.4398 
Loop time of 165.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.044 hours/ns, 6.033 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    | 164.03     | 164.03     | 164.03     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25014    | 0.25014    | 0.25014    |   0.0 |  0.15
Output  | 0.00027124 | 0.00027124 | 0.00027124 |   0.0 |  0.00
Modify  | 1.3204     | 1.3204     | 1.3204     |   0.0 |  0.80
Other   |            | 0.1602     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687858.0 ave      687858 max      687858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687858
Ave neighs/atom = 85.982250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.239326833149, Press = -3.89539052083312
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58392.596   -58392.596    -58674.27    -58674.27     272.4249     272.4249     45254.76     45254.76     456.4398     456.4398 
   13000   -58390.219   -58390.219    -58676.38    -58676.38    276.76397    276.76397    45245.421    45245.421     1308.354     1308.354 
Loop time of 165.709 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.030 hours/ns, 6.035 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    | 163.98     | 163.98     | 163.98     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25126    | 0.25126    | 0.25126    |   0.0 |  0.15
Output  | 0.00022504 | 0.00022504 | 0.00022504 |   0.0 |  0.00
Modify  | 1.3186     | 1.3186     | 1.3186     |   0.0 |  0.80
Other   |            | 0.1599     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687822.0 ave      687822 max      687822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687822
Ave neighs/atom = 85.977750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.330293525941, Press = -4.23162473124679
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58390.219   -58390.219    -58676.38    -58676.38    276.76397    276.76397    45245.421    45245.421     1308.354     1308.354 
   14000   -58392.619   -58392.619     -58674.3     -58674.3    272.43226    272.43226    45235.453    45235.453    2300.9895    2300.9895 
Loop time of 165.664 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.018 hours/ns, 6.036 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    | 163.93     | 163.93     | 163.93     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2517     | 0.2517     | 0.2517     |   0.0 |  0.15
Output  | 0.00022802 | 0.00022802 | 0.00022802 |   0.0 |  0.00
Modify  | 1.3196     | 1.3196     | 1.3196     |   0.0 |  0.80
Other   |            | 0.1593     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687834.0 ave      687834 max      687834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687834
Ave neighs/atom = 85.979250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.298541799757, Press = -1.89702142000403
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58392.619   -58392.619     -58674.3     -58674.3    272.43226    272.43226    45235.453    45235.453    2300.9895    2300.9895 
   15000   -58389.033   -58389.033   -58669.612   -58669.612    271.36542    271.36542    45230.419    45230.419    3003.1342    3003.1342 
Loop time of 195.585 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.329 hours/ns, 5.113 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    | 193.44     | 193.44     | 193.44     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29024    | 0.29024    | 0.29024    |   0.0 |  0.15
Output  | 0.00046418 | 0.00046418 | 0.00046418 |   0.0 |  0.00
Modify  | 1.6661     | 1.6661     | 1.6661     |   0.0 |  0.85
Other   |            | 0.1905     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687852.0 ave      687852 max      687852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687852
Ave neighs/atom = 85.981500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.305750042148, Press = 1.27006228587923
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58389.033   -58389.033   -58669.612   -58669.612    271.36542    271.36542    45230.419    45230.419    3003.1342    3003.1342 
   16000   -58397.974   -58397.974   -58677.205   -58677.205     270.0623     270.0623    45227.371    45227.371    2816.9372    2816.9372 
Loop time of 195.164 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.212 hours/ns, 5.124 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    | 193.03     | 193.03     | 193.03     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28781    | 0.28781    | 0.28781    |   0.0 |  0.15
Output  | 0.00023843 | 0.00023843 | 0.00023843 |   0.0 |  0.00
Modify  | 1.6574     | 1.6574     | 1.6574     |   0.0 |  0.85
Other   |            | 0.188      |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687836.0 ave      687836 max      687836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687836
Ave neighs/atom = 85.979500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.19756228562, Press = 3.28080169111083
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58397.974   -58397.974   -58677.205   -58677.205     270.0623     270.0623    45227.371    45227.371    2816.9372    2816.9372 
   17000   -58392.841   -58392.841   -58672.094   -58672.094    270.08323    270.08323    45236.822    45236.822    2212.0059    2212.0059 
Loop time of 190.888 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.453 ns/day, 53.024 hours/ns, 5.239 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    | 188.82     | 188.82     | 188.82     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28095    | 0.28095    | 0.28095    |   0.0 |  0.15
Output  | 0.00022634 | 0.00022634 | 0.00022634 |   0.0 |  0.00
Modify  | 1.6038     | 1.6038     | 1.6038     |   0.0 |  0.84
Other   |            | 0.1847     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687858.0 ave      687858 max      687858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687858
Ave neighs/atom = 85.982250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.193471360048, Press = 4.62743869621154
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58392.841   -58392.841   -58672.094   -58672.094    270.08323    270.08323    45236.822    45236.822    2212.0059    2212.0059 
   18000   -58387.008   -58387.008   -58672.578   -58672.578    276.19227    276.19227     45247.73     45247.73    1311.4811    1311.4811 
Loop time of 190.372 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.454 ns/day, 52.881 hours/ns, 5.253 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.3      | 188.3      | 188.3      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2797     | 0.2797     | 0.2797     |   0.0 |  0.15
Output  | 0.0003676  | 0.0003676  | 0.0003676  |   0.0 |  0.00
Modify  | 1.6015     | 1.6015     | 1.6015     |   0.0 |  0.84
Other   |            | 0.1852     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687820.0 ave      687820 max      687820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687820
Ave neighs/atom = 85.977500
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 = 273.211669924321, Press = 5.62220964618886
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58387.008   -58387.008   -58672.578   -58672.578    276.19227    276.19227     45247.73     45247.73    1311.4811    1311.4811 
   19000   -58391.356   -58391.356   -58677.231   -58677.231    276.48713    276.48713    45254.125    45254.125    379.23899    379.23899 
Loop time of 197.376 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.438 ns/day, 54.827 hours/ns, 5.066 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.24     | 195.24     | 195.24     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2867     | 0.2867     | 0.2867     |   0.0 |  0.15
Output  | 0.00036073 | 0.00036073 | 0.00036073 |   0.0 |  0.00
Modify  | 1.6589     | 1.6589     | 1.6589     |   0.0 |  0.84
Other   |            | 0.1901     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687808.0 ave      687808 max      687808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687808
Ave neighs/atom = 85.976000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.257911647972, Press = 5.78578904343841
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58391.356   -58391.356   -58677.231   -58677.231    276.48713    276.48713    45254.125    45254.125    379.23899    379.23899 
   20000   -58388.728   -58388.728   -58677.419   -58677.419    279.21106    279.21106    45267.054    45267.054   -867.25262   -867.25262 
Loop time of 197.626 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.437 ns/day, 54.896 hours/ns, 5.060 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.45     | 195.45     | 195.45     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28854    | 0.28854    | 0.28854    |   0.0 |  0.15
Output  | 0.00023671 | 0.00023671 | 0.00023671 |   0.0 |  0.00
Modify  | 1.6946     | 1.6946     | 1.6946     |   0.0 |  0.86
Other   |            | 0.1906     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687850.0 ave      687850 max      687850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687850
Ave neighs/atom = 85.981250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.191432870149, Press = 6.26751845429925
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58388.728   -58388.728   -58677.419   -58677.419    279.21106    279.21106    45267.054    45267.054   -867.25262   -867.25262 
   21000   -58394.002   -58394.002   -58674.067   -58674.067    270.86836    270.86836    45277.098    45277.098   -1769.1826   -1769.1826 
Loop time of 197.915 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.437 ns/day, 54.976 hours/ns, 5.053 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.78     | 195.78     | 195.78     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28736    | 0.28736    | 0.28736    |   0.0 |  0.15
Output  | 0.00030397 | 0.00030397 | 0.00030397 |   0.0 |  0.00
Modify  | 1.6613     | 1.6613     | 1.6613     |   0.0 |  0.84
Other   |            | 0.1899     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687814.0 ave      687814 max      687814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687814
Ave neighs/atom = 85.976750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.151563207336, Press = 5.02512206235754
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58394.002   -58394.002   -58674.067   -58674.067    270.86836    270.86836    45277.098    45277.098   -1769.1826   -1769.1826 
   22000   -58389.406   -58389.406   -58670.656   -58670.656    272.01467    272.01467    45279.683    45279.683   -1843.4342   -1843.4342 
Loop time of 197.099 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.438 ns/day, 54.750 hours/ns, 5.074 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.97     | 194.97     | 194.97     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28675    | 0.28675    | 0.28675    |   0.0 |  0.15
Output  | 0.00030804 | 0.00030804 | 0.00030804 |   0.0 |  0.00
Modify  | 1.656      | 1.656      | 1.656      |   0.0 |  0.84
Other   |            | 0.1901     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687822.0 ave      687822 max      687822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687822
Ave neighs/atom = 85.977750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.13959991939, Press = 2.81005471239787
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58389.406   -58389.406   -58670.656   -58670.656    272.01467    272.01467    45279.683    45279.683   -1843.4342   -1843.4342 
   23000   -58394.677   -58394.677   -58675.769   -58675.769    271.86191    271.86191    45272.541    45272.541    -1465.105    -1465.105 
Loop time of 171.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.694 hours/ns, 5.824 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    | 169.89     | 169.89     | 169.89     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25866    | 0.25866    | 0.25866    |   0.0 |  0.15
Output  | 0.000237   | 0.000237   | 0.000237   |   0.0 |  0.00
Modify  | 1.3807     | 1.3807     | 1.3807     |   0.0 |  0.80
Other   |            | 0.1657     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687800.0 ave      687800 max      687800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687800
Ave neighs/atom = 85.975000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.18810757189, Press = 1.46581349743783
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58394.677   -58394.677   -58675.769   -58675.769    271.86191    271.86191    45272.541    45272.541    -1465.105    -1465.105 
   24000   -58390.151   -58390.151    -58676.69    -58676.69    277.12943    277.12943    45270.633    45270.633   -1119.9835   -1119.9835 
Loop time of 186.119 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.464 ns/day, 51.700 hours/ns, 5.373 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.09     | 184.09     | 184.09     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27634    | 0.27634    | 0.27634    |   0.0 |  0.15
Output  | 0.00022868 | 0.00022868 | 0.00022868 |   0.0 |  0.00
Modify  | 1.5737     | 1.5737     | 1.5737     |   0.0 |  0.85
Other   |            | 0.1824     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687832.0 ave      687832 max      687832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687832
Ave neighs/atom = 85.979000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.178590893662, Press = 1.14891142982799
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58390.151   -58390.151    -58676.69    -58676.69    277.12943    277.12943    45270.633    45270.633   -1119.9835   -1119.9835 
   25000   -58391.104   -58391.104   -58674.684   -58674.684    274.26829    274.26829    45267.443    45267.443   -763.36042   -763.36042 
Loop time of 194.983 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.162 hours/ns, 5.129 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    | 192.88     | 192.88     | 192.88     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28194    | 0.28194    | 0.28194    |   0.0 |  0.14
Output  | 0.00023486 | 0.00023486 | 0.00023486 |   0.0 |  0.00
Modify  | 1.6277     | 1.6277     | 1.6277     |   0.0 |  0.83
Other   |            | 0.1883     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687820.0 ave      687820 max      687820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687820
Ave neighs/atom = 85.977500
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 = 273.175650893041, Press = 0.896874861941907
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58391.104   -58391.104   -58674.684   -58674.684    274.26829    274.26829    45267.443    45267.443   -763.36042   -763.36042 
   26000   -58386.661   -58386.661   -58669.699   -58669.699     273.7431     273.7431    45265.375    45265.375   -218.98095   -218.98095 
Loop time of 190.721 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.453 ns/day, 52.978 hours/ns, 5.243 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.61     | 188.61     | 188.61     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28319    | 0.28319    | 0.28319    |   0.0 |  0.15
Output  | 0.00023114 | 0.00023114 | 0.00023114 |   0.0 |  0.00
Modify  | 1.64       | 1.64       | 1.64       |   0.0 |  0.86
Other   |            | 0.1869     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687806.0 ave      687806 max      687806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687806
Ave neighs/atom = 85.975750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.166295799697, Press = 0.748953489197585
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58386.661   -58386.661   -58669.699   -58669.699     273.7431     273.7431    45265.375    45265.375   -218.98095   -218.98095 
   27000   -58388.109   -58388.109   -58671.561   -58671.561    274.14399    274.14399    45259.203    45259.203    192.37547    192.37547 
Loop time of 171.986 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.774 hours/ns, 5.814 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.16     | 170.16     | 170.16     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25773    | 0.25773    | 0.25773    |   0.0 |  0.15
Output  | 0.00022589 | 0.00022589 | 0.00022589 |   0.0 |  0.00
Modify  | 1.3998     | 1.3998     | 1.3998     |   0.0 |  0.81
Other   |            | 0.1674     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687822.0 ave      687822 max      687822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687822
Ave neighs/atom = 85.977750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.175061497158, Press = 0.933430062155609
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58388.109   -58388.109   -58671.561   -58671.561    274.14399    274.14399    45259.203    45259.203    192.37547    192.37547 
   28000   -58386.542   -58386.542   -58673.423   -58673.423    277.46075    277.46075     45257.39     45257.39    283.17517    283.17517 
Loop time of 165.958 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.099 hours/ns, 6.026 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.21     | 164.21     | 164.21     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25183    | 0.25183    | 0.25183    |   0.0 |  0.15
Output  | 0.00022712 | 0.00022712 | 0.00022712 |   0.0 |  0.00
Modify  | 1.3354     | 1.3354     | 1.3354     |   0.0 |  0.80
Other   |            | 0.1615     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687798.0 ave      687798 max      687798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687798
Ave neighs/atom = 85.974750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.20357686951, Press = 0.848640681179296
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58386.542   -58386.542   -58673.423   -58673.423    277.46075    277.46075     45257.39     45257.39    283.17517    283.17517 
   29000   -58397.164   -58397.164   -58679.382   -58679.382    272.95079    272.95079    45245.542    45245.542    920.21279    920.21279 
Loop time of 187.732 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.148 hours/ns, 5.327 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    | 185.7      | 185.7      | 185.7      |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28038    | 0.28038    | 0.28038    |   0.0 |  0.15
Output  | 0.00022642 | 0.00022642 | 0.00022642 |   0.0 |  0.00
Modify  | 1.5689     | 1.5689     | 1.5689     |   0.0 |  0.84
Other   |            | 0.1806     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687840.0 ave      687840 max      687840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687840
Ave neighs/atom = 85.980000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.184323390238, Press = 0.999610545382434
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58397.164   -58397.164   -58679.382   -58679.382    272.95079    272.95079    45245.542    45245.542    920.21279    920.21279 
   30000   -58390.532   -58390.532   -58672.813   -58672.813    273.01106    273.01106    45234.836    45234.836    2450.5896    2450.5896 
Loop time of 164.302 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.526 ns/day, 45.639 hours/ns, 6.086 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    | 162.57     | 162.57     | 162.57     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24749    | 0.24749    | 0.24749    |   0.0 |  0.15
Output  | 0.00022752 | 0.00022752 | 0.00022752 |   0.0 |  0.00
Modify  | 1.3198     | 1.3198     | 1.3198     |   0.0 |  0.80
Other   |            | 0.1606     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687856.0 ave      687856 max      687856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687856
Ave neighs/atom = 85.982000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.149542266931, Press = 1.6888202978897
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58390.532   -58390.532   -58672.813   -58672.813    273.01106    273.01106    45234.836    45234.836    2450.5896    2450.5896 
   31000   -58387.823   -58387.823    -58670.63    -58670.63    273.52084    273.52084    45235.291    45235.291    2566.6292    2566.6292 
Loop time of 177.645 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.486 ns/day, 49.346 hours/ns, 5.629 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    | 175.75     | 175.75     | 175.75     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26879    | 0.26879    | 0.26879    |   0.0 |  0.15
Output  | 0.00023193 | 0.00023193 | 0.00023193 |   0.0 |  0.00
Modify  | 1.4542     | 1.4542     | 1.4542     |   0.0 |  0.82
Other   |            | 0.1708     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687808.0 ave      687808 max      687808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687808
Ave neighs/atom = 85.976000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.146953708913, Press = 2.91416292963801
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58387.823   -58387.823    -58670.63    -58670.63    273.52084    273.52084    45235.291    45235.291    2566.6292    2566.6292 
   32000   -58392.093   -58392.093    -58674.51    -58674.51    273.14319    273.14319     45242.25     45242.25     1609.278     1609.278 
Loop time of 164.276 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.526 ns/day, 45.632 hours/ns, 6.087 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.55     | 162.55     | 162.55     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24731    | 0.24731    | 0.24731    |   0.0 |  0.15
Output  | 0.0002278  | 0.0002278  | 0.0002278  |   0.0 |  0.00
Modify  | 1.3198     | 1.3198     | 1.3198     |   0.0 |  0.80
Other   |            | 0.1604     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687812.0 ave      687812 max      687812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687812
Ave neighs/atom = 85.976500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.162486422941, Press = 3.3700267809161
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58392.093   -58392.093    -58674.51    -58674.51    273.14319    273.14319     45242.25     45242.25     1609.278     1609.278 
   33000   -58377.172   -58377.172   -58666.397   -58666.397    279.72788    279.72788     45262.48     45262.48    449.87745    449.87745 
Loop time of 182.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.475 ns/day, 50.572 hours/ns, 5.493 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    | 179.98     | 179.98     | 179.98     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28046    | 0.28046    | 0.28046    |   0.0 |  0.15
Output  | 0.00031142 | 0.00031142 | 0.00031142 |   0.0 |  0.00
Modify  | 1.6204     | 1.6204     | 1.6204     |   0.0 |  0.89
Other   |            | 0.1831     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687854.0 ave      687854 max      687854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687854
Ave neighs/atom = 85.981750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.199422643822, Press = 2.3411739059394
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58377.172   -58377.172   -58666.397   -58666.397    279.72788    279.72788     45262.48     45262.48    449.87745    449.87745 
   34000   -58391.128   -58391.128   -58671.516   -58671.516    271.18035    271.18035     45261.04     45261.04   -33.350048   -33.350048 
Loop time of 197.841 on 1 procs for 1000 steps with 8000 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    | 195.62     | 195.62     | 195.62     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29889    | 0.29889    | 0.29889    |   0.0 |  0.15
Output  | 0.00030434 | 0.00030434 | 0.00030434 |   0.0 |  0.00
Modify  | 1.7299     | 1.7299     | 1.7299     |   0.0 |  0.87
Other   |            | 0.1901     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687840.0 ave      687840 max      687840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687840
Ave neighs/atom = 85.980000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.237362199658, Press = 1.52900034476833
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58391.128   -58391.128   -58671.516   -58671.516    271.18035    271.18035     45261.04     45261.04   -33.350048   -33.350048 
   35000   -58387.936   -58387.936   -58673.837   -58673.837    276.51326    276.51326    45265.799    45265.799   -510.54037   -510.54037 
Loop time of 188.799 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.458 ns/day, 52.444 hours/ns, 5.297 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.75     | 186.75     | 186.75     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28224    | 0.28224    | 0.28224    |   0.0 |  0.15
Output  | 0.00022485 | 0.00022485 | 0.00022485 |   0.0 |  0.00
Modify  | 1.5806     | 1.5806     | 1.5806     |   0.0 |  0.84
Other   |            | 0.1806     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687812.0 ave      687812 max      687812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687812
Ave neighs/atom = 85.976500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.231640670699, Press = 1.24435963746108
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58387.936   -58387.936   -58673.837   -58673.837    276.51326    276.51326    45265.799    45265.799   -510.54037   -510.54037 
   36000   -58393.528   -58393.528   -58676.126   -58676.126    273.31783    273.31783    45266.515    45266.515   -826.93794   -826.93794 
Loop time of 181.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.475 ns/day, 50.503 hours/ns, 5.500 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    | 179.81     | 179.81     | 179.81     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27607    | 0.27607    | 0.27607    |   0.0 |  0.15
Output  | 0.00036334 | 0.00036334 | 0.00036334 |   0.0 |  0.00
Modify  | 1.5426     | 1.5426     | 1.5426     |   0.0 |  0.85
Other   |            | 0.1806     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687850.0 ave      687850 max      687850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687850
Ave neighs/atom = 85.981250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.221557916092, Press = 1.29534904365161
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58393.528   -58393.528   -58676.126   -58676.126    273.31783    273.31783    45266.515    45266.515   -826.93794   -826.93794 
   37000   -58384.623   -58384.623   -58668.422   -58668.422    274.48038    274.48038    45296.431    45296.431    -3130.161    -3130.161 
Loop time of 184.411 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.469 ns/day, 51.225 hours/ns, 5.423 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.41     | 182.41     | 182.41     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28038    | 0.28038    | 0.28038    |   0.0 |  0.15
Output  | 0.0002354  | 0.0002354  | 0.0002354  |   0.0 |  0.00
Modify  | 1.5403     | 1.5403     | 1.5403     |   0.0 |  0.84
Other   |            | 0.1784     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687826.0 ave      687826 max      687826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687826
Ave neighs/atom = 85.978250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.24109105505, Press = 1.37693192546122
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58384.623   -58384.623   -58668.422   -58668.422    274.48038    274.48038    45296.431    45296.431    -3130.161    -3130.161 
   38000   -58392.262   -58392.262   -58671.937   -58671.937    270.49101    270.49101      45299.8      45299.8   -3770.6588   -3770.6588 
Loop time of 166.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.239 hours/ns, 6.007 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    | 164.69     | 164.69     | 164.69     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2634     | 0.2634     | 0.2634     |   0.0 |  0.16
Output  | 0.00023165 | 0.00023165 | 0.00023165 |   0.0 |  0.00
Modify  | 1.3478     | 1.3478     | 1.3478     |   0.0 |  0.81
Other   |            | 0.1623     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687804.0 ave      687804 max      687804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687804
Ave neighs/atom = 85.975500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.252726523452, Press = 0.592035717539535
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58392.262   -58392.262   -58671.937   -58671.937    270.49101    270.49101      45299.8      45299.8   -3770.6588   -3770.6588 
   39000   -58385.175   -58385.175   -58666.896   -58666.896    272.46962    272.46962    45289.573    45289.573   -2449.9125   -2449.9125 
Loop time of 166.699 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.305 hours/ns, 5.999 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    | 164.93     | 164.93     | 164.93     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26169    | 0.26169    | 0.26169    |   0.0 |  0.16
Output  | 0.00023492 | 0.00023492 | 0.00023492 |   0.0 |  0.00
Modify  | 1.3422     | 1.3422     | 1.3422     |   0.0 |  0.81
Other   |            | 0.1618     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      687796.0 ave      687796 max      687796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687796
Ave neighs/atom = 85.974500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45259.9818402655

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0