# 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 = 0.002 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_KangEunJun_2014_SiC__MO_477506997611_001
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_477506997611_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 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    6705.9206    6705.9206 
    1000   -58370.222   -58370.222   -58668.936   -58668.936    288.90504    288.90504     45257.53     45257.53    3400.4103    3400.4103 
Loop time of 481.775 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.179 ns/day, 133.826 hours/ns, 2.076 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    | 480.89     | 480.89     | 480.89     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098435   | 0.098435   | 0.098435   |   0.0 |  0.02
Output  | 0.0003046  | 0.0003046  | 0.0003046  |   0.0 |  0.00
Modify  | 0.69563    | 0.69563    | 0.69563    |   0.0 |  0.14
Other   |            | 0.09275    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58370.222   -58370.222   -58668.936   -58668.936    288.90504    288.90504     45257.53     45257.53    3400.4103    3400.4103 
    2000    -58399.77    -58399.77   -58678.596   -58678.596    269.67013    269.67013    45264.416    45264.416    1332.8152    1332.8152 
Loop time of 481.064 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.629 hours/ns, 2.079 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    | 480.18     | 480.18     | 480.18     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10075    | 0.10075    | 0.10075    |   0.0 |  0.02
Output  | 0.00016978 | 0.00016978 | 0.00016978 |   0.0 |  0.00
Modify  | 0.68973    | 0.68973    | 0.68973    |   0.0 |  0.14
Other   |            | 0.09427    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263900
Ave neighs/atom = 157.98750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -58399.77    -58399.77   -58678.596   -58678.596    269.67013    269.67013    45264.416    45264.416    1332.8152    1332.8152 
    3000   -58386.826   -58386.826    -58678.98    -58678.98    282.56068    282.56068    45273.512    45273.512    1384.0508    1384.0508 
Loop time of 479.874 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.298 hours/ns, 2.084 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    | 478.99     | 478.99     | 478.99     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099652   | 0.099652   | 0.099652   |   0.0 |  0.02
Output  | 0.00017637 | 0.00017637 | 0.00017637 |   0.0 |  0.00
Modify  | 0.69368    | 0.69368    | 0.69368    |   0.0 |  0.14
Other   |            | 0.09236    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263882
Ave neighs/atom = 157.98525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58386.826   -58386.826    -58678.98    -58678.98    282.56068    282.56068    45273.512    45273.512    1384.0508    1384.0508 
    4000    -58390.44    -58390.44   -58671.929   -58671.929    272.24521    272.24521     45278.78     45278.78    146.76538    146.76538 
Loop time of 405.347 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.596 hours/ns, 2.467 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    | 404.6      | 404.6      | 404.6      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091063   | 0.091063   | 0.091063   |   0.0 |  0.02
Output  | 0.00016265 | 0.00016265 | 0.00016265 |   0.0 |  0.00
Modify  | 0.57302    | 0.57302    | 0.57302    |   0.0 |  0.14
Other   |            | 0.08307    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263936
Ave neighs/atom = 157.99200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -58390.44    -58390.44   -58671.929   -58671.929    272.24521    272.24521     45278.78     45278.78    146.76538    146.76538 
    5000    -58393.93    -58393.93   -58678.801   -58678.801    275.51705    275.51705    45284.449    45284.449   -297.07517   -297.07517 
Loop time of 398.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.761 hours/ns, 2.508 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    | 397.99     | 397.99     | 397.99     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090043   | 0.090043   | 0.090043   |   0.0 |  0.02
Output  | 0.00013344 | 0.00013344 | 0.00013344 |   0.0 |  0.00
Modify  | 0.57438    | 0.57438    | 0.57438    |   0.0 |  0.14
Other   |            | 0.08262    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263864
Ave neighs/atom = 157.98300
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 = 272.963270438888, Press = 639.802572585391
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -58393.93    -58393.93   -58678.801   -58678.801    275.51705    275.51705    45284.449    45284.449   -297.07517   -297.07517 
    6000    -58385.81    -58385.81   -58674.403   -58674.403    279.11587    279.11587    45297.136    45297.136   -1159.0889   -1159.0889 
Loop time of 401.045 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.401 hours/ns, 2.493 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    | 400.27     | 400.27     | 400.27     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091091   | 0.091091   | 0.091091   |   0.0 |  0.02
Output  | 0.00013097 | 0.00013097 | 0.00013097 |   0.0 |  0.00
Modify  | 0.59479    | 0.59479    | 0.59479    |   0.0 |  0.15
Other   |            | 0.08641    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263936
Ave neighs/atom = 157.99200
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 = 272.822884757832, Press = 88.1414212272399
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -58385.81    -58385.81   -58674.403   -58674.403    279.11587    279.11587    45297.136    45297.136   -1159.0889   -1159.0889 
    7000   -58395.768   -58395.768   -58672.963   -58672.963    268.09241    268.09241    45307.298    45307.298    -2653.575    -2653.575 
Loop time of 396.138 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.038 hours/ns, 2.524 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    | 395.38     | 395.38     | 395.38     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090138   | 0.090138   | 0.090138   |   0.0 |  0.02
Output  | 0.00013194 | 0.00013194 | 0.00013194 |   0.0 |  0.00
Modify  | 0.58282    | 0.58282    | 0.58282    |   0.0 |  0.15
Other   |            | 0.0823     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263862
Ave neighs/atom = 157.98275
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 = 273.0220290266, Press = 46.1081223883249
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58395.768   -58395.768   -58672.963   -58672.963    268.09241    268.09241    45307.298    45307.298    -2653.575    -2653.575 
    8000   -58386.516   -58386.516   -58665.975   -58665.975    270.28265    270.28265    45305.236    45305.236   -1937.9786   -1937.9786 
Loop time of 396.459 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.128 hours/ns, 2.522 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    | 395.7      | 395.7      | 395.7      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090895   | 0.090895   | 0.090895   |   0.0 |  0.02
Output  | 0.00013019 | 0.00013019 | 0.00013019 |   0.0 |  0.00
Modify  | 0.57871    | 0.57871    | 0.57871    |   0.0 |  0.15
Other   |            | 0.08578    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263874
Ave neighs/atom = 157.98425
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 = 273.099197167602, Press = 21.4029152673859
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58386.516   -58386.516   -58665.975   -58665.975    270.28265    270.28265    45305.236    45305.236   -1937.9786   -1937.9786 
    9000   -58392.954   -58392.954   -58678.775   -58678.775    276.43587    276.43587    45295.128    45295.128   -1261.9157   -1261.9157 
Loop time of 395.867 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 109.963 hours/ns, 2.526 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    | 395.12     | 395.12     | 395.12     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090229   | 0.090229   | 0.090229   |   0.0 |  0.02
Output  | 0.00012939 | 0.00012939 | 0.00012939 |   0.0 |  0.00
Modify  | 0.57037    | 0.57037    | 0.57037    |   0.0 |  0.14
Other   |            | 0.0819     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263868
Ave neighs/atom = 157.98350
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 = 273.042183837678, Press = 11.3661985319625
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58392.954   -58392.954   -58678.775   -58678.775    276.43587    276.43587    45295.128    45295.128   -1261.9157   -1261.9157 
   10000   -58392.079   -58392.079   -58672.345   -58672.345    271.06295    271.06295    45299.774    45299.774   -1539.7205   -1539.7205 
Loop time of 431.664 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.200 ns/day, 119.907 hours/ns, 2.317 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    | 430.85     | 430.85     | 430.85     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094644   | 0.094644   | 0.094644   |   0.0 |  0.02
Output  | 0.00013668 | 0.00013668 | 0.00013668 |   0.0 |  0.00
Modify  | 0.62809    | 0.62809    | 0.62809    |   0.0 |  0.15
Other   |            | 0.08705    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263916
Ave neighs/atom = 157.98950
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 = 273.131982349978, Press = 8.45780526559759
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58392.079   -58392.079   -58672.345   -58672.345    271.06295    271.06295    45299.774    45299.774   -1539.7205   -1539.7205 
   11000   -58384.575   -58384.575   -58669.177   -58669.177    275.25662    275.25662    45309.488    45309.488   -2381.8089   -2381.8089 
Loop time of 480.176 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.382 hours/ns, 2.083 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    | 479.28     | 479.28     | 479.28     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10034    | 0.10034    | 0.10034    |   0.0 |  0.02
Output  | 0.00013451 | 0.00013451 | 0.00013451 |   0.0 |  0.00
Modify  | 0.70206    | 0.70206    | 0.70206    |   0.0 |  0.15
Other   |            | 0.0948     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26385e+06 ave 1.26385e+06 max 1.26385e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263846
Ave neighs/atom = 157.98075
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 = 273.17245481242, Press = 6.82687967741898
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58384.575   -58384.575   -58669.177   -58669.177    275.25662    275.25662    45309.488    45309.488   -2381.8089   -2381.8089 
   12000   -58392.018   -58392.018   -58676.521   -58676.521    275.16099    275.16099    45306.241    45306.241   -2266.0106   -2266.0106 
Loop time of 479.933 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.315 hours/ns, 2.084 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    | 479.03     | 479.03     | 479.03     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099007   | 0.099007   | 0.099007   |   0.0 |  0.02
Output  | 0.00013923 | 0.00013923 | 0.00013923 |   0.0 |  0.00
Modify  | 0.70802    | 0.70802    | 0.70802    |   0.0 |  0.15
Other   |            | 0.09288    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263876
Ave neighs/atom = 157.98450
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 = 273.321190616838, Press = 4.74135305700368
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58392.018   -58392.018   -58676.521   -58676.521    275.16099    275.16099    45306.241    45306.241   -2266.0106   -2266.0106 
   13000   -58381.471   -58381.471   -58667.739   -58667.739    276.86797    276.86797    45320.489    45320.489   -3073.2507   -3073.2507 
Loop time of 479.977 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.327 hours/ns, 2.083 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    | 479.08     | 479.08     | 479.08     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09908    | 0.09908    | 0.09908    |   0.0 |  0.02
Output  | 0.00013627 | 0.00013627 | 0.00013627 |   0.0 |  0.00
Modify  | 0.70716    | 0.70716    | 0.70716    |   0.0 |  0.15
Other   |            | 0.09329    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263898
Ave neighs/atom = 157.98725
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 = 273.419075930886, Press = 2.99772075686535
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58381.471   -58381.471   -58667.739   -58667.739    276.86797    276.86797    45320.489    45320.489   -3073.2507   -3073.2507 
   14000    -58389.65    -58389.65   -58668.066   -58668.066      269.274      269.274    45366.854    45366.854   -7765.1509   -7765.1509 
Loop time of 478.941 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.039 hours/ns, 2.088 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    | 478.04     | 478.04     | 478.04     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098274   | 0.098274   | 0.098274   |   0.0 |  0.02
Output  | 0.00013802 | 0.00013802 | 0.00013802 |   0.0 |  0.00
Modify  | 0.71161    | 0.71161    | 0.71161    |   0.0 |  0.15
Other   |            | 0.091      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
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 = 273.42882277523, Press = 1.04229820140946
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -58389.65    -58389.65   -58668.066   -58668.066      269.274      269.274    45366.854    45366.854   -7765.1509   -7765.1509 
   15000   -58391.536   -58391.536    -58677.88    -58677.88    276.94138    276.94138     45320.29     45320.29   -3690.6617   -3690.6617 
Loop time of 480.611 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.503 hours/ns, 2.081 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    | 479.72     | 479.72     | 479.72     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10478    | 0.10478    | 0.10478    |   0.0 |  0.02
Output  | 0.00013755 | 0.00013755 | 0.00013755 |   0.0 |  0.00
Modify  | 0.68378    | 0.68378    | 0.68378    |   0.0 |  0.14
Other   |            | 0.09979    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263840
Ave neighs/atom = 157.98000
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 = 273.412805035594, Press = 0.289940098777241
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58391.536   -58391.536    -58677.88    -58677.88    276.94138    276.94138     45320.29     45320.29   -3690.6617   -3690.6617 
   16000   -58386.813   -58386.813    -58668.89    -58668.89    272.81414    272.81414    45307.911    45307.911   -1831.2006   -1831.2006 
Loop time of 479.282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.134 hours/ns, 2.086 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    | 478.38     | 478.38     | 478.38     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09833    | 0.09833    | 0.09833    |   0.0 |  0.02
Output  | 0.00013731 | 0.00013731 | 0.00013731 |   0.0 |  0.00
Modify  | 0.71143    | 0.71143    | 0.71143    |   0.0 |  0.15
Other   |            | 0.09125    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263838
Ave neighs/atom = 157.97975
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 = 273.484209978157, Press = 0.174541368772827
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58386.813   -58386.813    -58668.89    -58668.89    272.81414    272.81414    45307.911    45307.911   -1831.2006   -1831.2006 
   17000   -58395.109   -58395.109   -58672.769   -58672.769    268.54269    268.54269    45287.031    45287.031   -204.16088   -204.16088 
Loop time of 480.233 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.398 hours/ns, 2.082 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    | 479.34     | 479.34     | 479.34     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10155    | 0.10155    | 0.10155    |   0.0 |  0.02
Output  | 0.00014824 | 0.00014824 | 0.00014824 |   0.0 |  0.00
Modify  | 0.69712    | 0.69712    | 0.69712    |   0.0 |  0.15
Other   |            | 0.09587    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263898
Ave neighs/atom = 157.98725
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 = 273.454818962028, Press = -0.297186369163303
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58395.109   -58395.109   -58672.769   -58672.769    268.54269    268.54269    45287.031    45287.031   -204.16088   -204.16088 
   18000   -58388.971   -58388.971   -58670.689   -58670.689    272.46782    272.46782    45273.408    45273.408    1465.2883    1465.2883 
Loop time of 479.743 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.262 hours/ns, 2.084 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    | 478.84     | 478.84     | 478.84     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098911   | 0.098911   | 0.098911   |   0.0 |  0.02
Output  | 0.00014496 | 0.00014496 | 0.00014496 |   0.0 |  0.00
Modify  | 0.70942    | 0.70942    | 0.70942    |   0.0 |  0.15
Other   |            | 0.09207    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263892
Ave neighs/atom = 157.98650
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 = 273.39113943667, Press = -1.42629211449359
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58388.971   -58388.971   -58670.689   -58670.689    272.46782    272.46782    45273.408    45273.408    1465.2883    1465.2883 
   19000   -58393.148   -58393.148   -58673.912   -58673.912    271.54455    271.54455    45251.164    45251.164    3071.2962    3071.2962 
Loop time of 479.209 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.113 hours/ns, 2.087 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    | 478.31     | 478.31     | 478.31     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099124   | 0.099124   | 0.099124   |   0.0 |  0.02
Output  | 0.00013806 | 0.00013806 | 0.00013806 |   0.0 |  0.00
Modify  | 0.70866    | 0.70866    | 0.70866    |   0.0 |  0.15
Other   |            | 0.09235    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26395e+06 ave 1.26395e+06 max 1.26395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263948
Ave neighs/atom = 157.99350
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 = 273.341460121937, Press = -2.05311881887739
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58393.148   -58393.148   -58673.912   -58673.912    271.54455    271.54455    45251.164    45251.164    3071.2962    3071.2962 
   20000   -58397.721   -58397.721   -58678.381   -58678.381    271.44414    271.44414    45243.342    45243.342    3652.1311    3652.1311 
Loop time of 478.812 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.003 hours/ns, 2.089 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    | 477.91     | 477.91     | 477.91     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099026   | 0.099026   | 0.099026   |   0.0 |  0.02
Output  | 0.00013612 | 0.00013612 | 0.00013612 |   0.0 |  0.00
Modify  | 0.7098     | 0.7098     | 0.7098     |   0.0 |  0.15
Other   |            | 0.09228    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263874
Ave neighs/atom = 157.98425
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 = 273.338238896864, Press = -0.691447073850264
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58397.721   -58397.721   -58678.381   -58678.381    271.44414    271.44414    45243.342    45243.342    3652.1311    3652.1311 
   21000   -58389.381   -58389.381   -58674.888   -58674.888    276.13146    276.13146    45268.616    45268.616     1359.219     1359.219 
Loop time of 478.587 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.941 hours/ns, 2.089 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    | 477.69     | 477.69     | 477.69     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09856    | 0.09856    | 0.09856    |   0.0 |  0.02
Output  | 0.00013881 | 0.00013881 | 0.00013881 |   0.0 |  0.00
Modify  | 0.70958    | 0.70958    | 0.70958    |   0.0 |  0.15
Other   |            | 0.09248    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26391e+06 ave 1.26391e+06 max 1.26391e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263908
Ave neighs/atom = 157.98850
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 = 273.268452726377, Press = 0.953589948904247
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58389.381   -58389.381   -58674.888   -58674.888    276.13146    276.13146    45268.616    45268.616     1359.219     1359.219 
   22000   -58402.075   -58402.075   -58679.015   -58679.015    267.84635    267.84635    45268.933    45268.933    1111.5742    1111.5742 
Loop time of 480.407 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.446 hours/ns, 2.082 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    | 479.52     | 479.52     | 479.52     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10634    | 0.10634    | 0.10634    |   0.0 |  0.02
Output  | 0.00013582 | 0.00013582 | 0.00013582 |   0.0 |  0.00
Modify  | 0.67675    | 0.67675    | 0.67675    |   0.0 |  0.14
Other   |            | 0.1019     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263878
Ave neighs/atom = 157.98475
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 = 273.215959287803, Press = 1.71162163230578
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58402.075   -58402.075   -58679.015   -58679.015    267.84635    267.84635    45268.933    45268.933    1111.5742    1111.5742 
   23000   -58388.711   -58388.711   -58669.045   -58669.045    271.12792    271.12792    45273.095    45273.095    1298.0086    1298.0086 
Loop time of 478.708 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 132.974 hours/ns, 2.089 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    | 477.81     | 477.81     | 477.81     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099041   | 0.099041   | 0.099041   |   0.0 |  0.02
Output  | 0.00014596 | 0.00014596 | 0.00014596 |   0.0 |  0.00
Modify  | 0.70895    | 0.70895    | 0.70895    |   0.0 |  0.15
Other   |            | 0.09246    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263924
Ave neighs/atom = 157.99050
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 = 273.163974396756, Press = 2.62305012647872
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58388.711   -58388.711   -58669.045   -58669.045    271.12792    271.12792    45273.095    45273.095    1298.0086    1298.0086 
   24000    -58397.47    -58397.47    -58679.23    -58679.23     272.5076     272.5076        45249        45249    3016.2352    3016.2352 
Loop time of 479.119 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.089 hours/ns, 2.087 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    | 478.22     | 478.22     | 478.22     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10062    | 0.10062    | 0.10062    |   0.0 |  0.02
Output  | 0.00013974 | 0.00013974 | 0.00013974 |   0.0 |  0.00
Modify  | 0.70199    | 0.70199    | 0.70199    |   0.0 |  0.15
Other   |            | 0.09481    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263878
Ave neighs/atom = 157.98475
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 = 273.111253855486, Press = 3.54956731054968
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -58397.47    -58397.47    -58679.23    -58679.23     272.5076     272.5076        45249        45249    3016.2352    3016.2352 
   25000   -58393.175   -58393.175   -58675.916   -58675.916    273.45593    273.45593    45245.147    45245.147    3347.4858    3347.4858 
Loop time of 478.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.000 hours/ns, 2.089 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    | 477.9      | 477.9      | 477.9      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10062    | 0.10062    | 0.10062    |   0.0 |  0.02
Output  | 0.00014653 | 0.00014653 | 0.00014653 |   0.0 |  0.00
Modify  | 0.70122    | 0.70122    | 0.70122    |   0.0 |  0.15
Other   |            | 0.09474    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263904
Ave neighs/atom = 157.98800
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 = 273.115241507781, Press = 4.79126627980889
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58393.175   -58393.175   -58675.916   -58675.916    273.45593    273.45593    45245.147    45245.147    3347.4858    3347.4858 
   26000   -58387.785   -58387.785   -58671.833   -58671.833    274.71997    274.71997    45265.441    45265.441    2094.9031    2094.9031 
Loop time of 478.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 132.995 hours/ns, 2.089 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    | 477.88     | 477.88     | 477.88     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099137   | 0.099137   | 0.099137   |   0.0 |  0.02
Output  | 0.00013894 | 0.00013894 | 0.00013894 |   0.0 |  0.00
Modify  | 0.70825    | 0.70825    | 0.70825    |   0.0 |  0.15
Other   |            | 0.09288    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263892
Ave neighs/atom = 157.98650
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 = 273.08855026978, Press = 3.52870002533633
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58387.785   -58387.785   -58671.833   -58671.833    274.71997    274.71997    45265.441    45265.441    2094.9031    2094.9031 
   27000   -58396.019   -58396.019   -58677.237   -58677.237    271.98322    271.98322    45281.117    45281.117   -32.501015   -32.501015 
Loop time of 478.676 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 132.966 hours/ns, 2.089 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    | 477.78     | 477.78     | 477.78     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09868    | 0.09868    | 0.09868    |   0.0 |  0.02
Output  | 0.00013889 | 0.00013889 | 0.00013889 |   0.0 |  0.00
Modify  | 0.70988    | 0.70988    | 0.70988    |   0.0 |  0.15
Other   |            | 0.09228    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263920
Ave neighs/atom = 157.99000
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 = 273.076483006807, Press = 2.45265756690352
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58396.019   -58396.019   -58677.237   -58677.237    271.98322    271.98322    45281.117    45281.117   -32.501015   -32.501015 
   28000   -58389.095   -58389.095   -58671.672   -58671.672     273.2977     273.2977    45277.629    45277.629    678.44687    678.44687 
Loop time of 479.049 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.069 hours/ns, 2.087 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    | 478.15     | 478.15     | 478.15     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10034    | 0.10034    | 0.10034    |   0.0 |  0.02
Output  | 0.00013839 | 0.00013839 | 0.00013839 |   0.0 |  0.00
Modify  | 0.70306    | 0.70306    | 0.70306    |   0.0 |  0.15
Other   |            | 0.09436    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263882
Ave neighs/atom = 157.98525
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 = 273.037615342955, Press = 2.32552125223576
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58389.095   -58389.095   -58671.672   -58671.672     273.2977     273.2977    45277.629    45277.629    678.44687    678.44687 
   29000   -58400.505   -58400.505   -58683.469   -58683.469    273.67222    273.67222    45262.712    45262.712    1175.1089    1175.1089 
Loop time of 478.012 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.781 hours/ns, 2.092 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    | 477.11     | 477.11     | 477.11     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098514   | 0.098514   | 0.098514   |   0.0 |  0.02
Output  | 0.00013832 | 0.00013832 | 0.00013832 |   0.0 |  0.00
Modify  | 0.71185    | 0.71185    | 0.71185    |   0.0 |  0.15
Other   |            | 0.09138    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263916
Ave neighs/atom = 157.98950
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 = 273.012778592719, Press = 3.47324644944256
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58400.505   -58400.505   -58683.469   -58683.469    273.67222    273.67222    45262.712    45262.712    1175.1089    1175.1089 
   30000   -58388.707   -58388.707    -58670.47    -58670.47     272.5107     272.5107    45267.493    45267.493    1965.7013    1965.7013 
Loop time of 459.49 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.188 ns/day, 127.636 hours/ns, 2.176 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    | 458.61     | 458.61     | 458.61     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099858   | 0.099858   | 0.099858   |   0.0 |  0.02
Output  | 0.00016114 | 0.00016114 | 0.00016114 |   0.0 |  0.00
Modify  | 0.68093    | 0.68093    | 0.68093    |   0.0 |  0.15
Other   |            | 0.0974     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263922
Ave neighs/atom = 157.99025
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 = 272.982572857797, Press = 4.61027400838961
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58388.707   -58388.707    -58670.47    -58670.47     272.5107     272.5107    45267.493    45267.493    1965.7013    1965.7013 
   31000   -58393.282   -58393.282   -58674.156   -58674.156    271.65074    271.65074    45267.911    45267.911    1661.6921    1661.6921 
Loop time of 414.774 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.208 ns/day, 115.215 hours/ns, 2.411 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    | 413.95     | 413.95     | 413.95     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098456   | 0.098456   | 0.098456   |   0.0 |  0.02
Output  | 0.00025844 | 0.00025844 | 0.00025844 |   0.0 |  0.00
Modify  | 0.62854    | 0.62854    | 0.62854    |   0.0 |  0.15
Other   |            | 0.1001     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263890
Ave neighs/atom = 157.98625
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 = 272.960691896903, Press = 4.11543006168466
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58393.282   -58393.282   -58674.156   -58674.156    271.65074    271.65074    45267.911    45267.911    1661.6921    1661.6921 
   32000   -58385.427   -58385.427    -58668.16    -58668.16    273.44859    273.44859    45285.095    45285.095    302.75001    302.75001 
Loop time of 432.877 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.200 ns/day, 120.244 hours/ns, 2.310 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    | 432.03     | 432.03     | 432.03     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10096    | 0.10096    | 0.10096    |   0.0 |  0.02
Output  | 0.00013794 | 0.00013794 | 0.00013794 |   0.0 |  0.00
Modify  | 0.64823    | 0.64823    | 0.64823    |   0.0 |  0.15
Other   |            | 0.09459    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263882
Ave neighs/atom = 157.98525
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 = 272.987383915898, Press = 1.96253822132735
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58385.427   -58385.427    -58668.16    -58668.16    273.44859    273.44859    45285.095    45285.095    302.75001    302.75001 
   33000   -58390.726   -58390.726    -58673.09    -58673.09     273.0923     273.0923     45284.76     45284.76   -228.45349   -228.45349 
Loop time of 403.679 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.133 hours/ns, 2.477 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    | 402.89     | 402.89     | 402.89     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095147   | 0.095147   | 0.095147   |   0.0 |  0.02
Output  | 0.00021584 | 0.00021584 | 0.00021584 |   0.0 |  0.00
Modify  | 0.6016     | 0.6016     | 0.6016     |   0.0 |  0.15
Other   |            | 0.08947    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263896
Ave neighs/atom = 157.98700
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 = 273.01094380813, Press = 1.52212543359759
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58390.726   -58390.726    -58673.09    -58673.09     273.0923     273.0923     45284.76     45284.76   -228.45349   -228.45349 
   34000   -58386.623   -58386.623   -58666.498   -58666.498    270.68444    270.68444    45291.342    45291.342   -256.56789   -256.56789 
Loop time of 399.889 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.080 hours/ns, 2.501 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    | 399.11     | 399.11     | 399.11     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0942     | 0.0942     | 0.0942     |   0.0 |  0.02
Output  | 0.00015061 | 0.00015061 | 0.00015061 |   0.0 |  0.00
Modify  | 0.59451    | 0.59451    | 0.59451    |   0.0 |  0.15
Other   |            | 0.08943    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263902
Ave neighs/atom = 157.98775
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 = 273.055596102193, Press = 1.52087787283178
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58386.623   -58386.623   -58666.498   -58666.498    270.68444    270.68444    45291.342    45291.342   -256.56789   -256.56789 
   35000   -58392.829   -58392.829   -58676.418   -58676.418    274.27661    274.27661    45300.124    45300.124    -1850.987    -1850.987 
Loop time of 400.755 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.321 hours/ns, 2.495 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    | 399.98     | 399.98     | 399.98     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094      | 0.094      | 0.094      |   0.0 |  0.02
Output  | 0.00013405 | 0.00013405 | 0.00013405 |   0.0 |  0.00
Modify  | 0.59467    | 0.59467    | 0.59467    |   0.0 |  0.15
Other   |            | 0.08843    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263860
Ave neighs/atom = 157.98250
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 = 273.083903672932, Press = 1.94528341169622
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58392.829   -58392.829   -58676.418   -58676.418    274.27661    274.27661    45300.124    45300.124    -1850.987    -1850.987 
   36000   -58389.953   -58389.953   -58672.314   -58672.314    273.08874    273.08874    45309.167    45309.167   -2295.6863   -2295.6863 
Loop time of 400.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.132 hours/ns, 2.500 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    | 399.3      | 399.3      | 399.3      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094024   | 0.094024   | 0.094024   |   0.0 |  0.02
Output  | 0.00014131 | 0.00014131 | 0.00014131 |   0.0 |  0.00
Modify  | 0.59254    | 0.59254    | 0.59254    |   0.0 |  0.15
Other   |            | 0.08851    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263900
Ave neighs/atom = 157.98750
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 = 273.114365535699, Press = 1.39697463964371
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58389.953   -58389.953   -58672.314   -58672.314    273.08874    273.08874    45309.167    45309.167   -2295.6863   -2295.6863 
   37000   -58395.538   -58395.538   -58673.758   -58673.758    269.08337    269.08337    45315.071    45315.071    -3233.208    -3233.208 
Loop time of 399.342 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 110.928 hours/ns, 2.504 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    | 398.57     | 398.57     | 398.57     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094864   | 0.094864   | 0.094864   |   0.0 |  0.02
Output  | 0.00013879 | 0.00013879 | 0.00013879 |   0.0 |  0.00
Modify  | 0.59114    | 0.59114    | 0.59114    |   0.0 |  0.15
Other   |            | 0.08838    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263888
Ave neighs/atom = 157.98600
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 = 273.105467469413, Press = 1.14437208522059
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58395.538   -58395.538   -58673.758   -58673.758    269.08337    269.08337    45315.071    45315.071    -3233.208    -3233.208 
   38000    -58391.92    -58391.92   -58672.229   -58672.229    271.10399    271.10399    45314.313    45314.313   -2963.1461   -2963.1461 
Loop time of 400.181 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.161 hours/ns, 2.499 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    | 399.36     | 399.36     | 399.36     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097405   | 0.097405   | 0.097405   |   0.0 |  0.02
Output  | 0.00013337 | 0.00013337 | 0.00013337 |   0.0 |  0.00
Modify  | 0.61315    | 0.61315    | 0.61315    |   0.0 |  0.15
Other   |            | 0.1098     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26391e+06 ave 1.26391e+06 max 1.26391e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263914
Ave neighs/atom = 157.98925
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 = 273.100116416962, Press = 0.627449735425355
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -58391.92    -58391.92   -58672.229   -58672.229    271.10399    271.10399    45314.313    45314.313   -2963.1461   -2963.1461 
   39000   -58391.849   -58391.849   -58673.019   -58673.019    271.93702    271.93702    45301.334    45301.334   -1754.2951   -1754.2951 
Loop time of 400.616 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.282 hours/ns, 2.496 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    | 399.83     | 399.83     | 399.83     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09471    | 0.09471    | 0.09471    |   0.0 |  0.02
Output  | 0.00012761 | 0.00012761 | 0.00012761 |   0.0 |  0.00
Modify  | 0.60234    | 0.60234    | 0.60234    |   0.0 |  0.15
Other   |            | 0.09107    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263886
Ave neighs/atom = 157.98575
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 = 273.056526235617, Press = 0.60077607032977
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58391.849   -58391.849   -58673.019   -58673.019    271.93702    271.93702    45301.334    45301.334   -1754.2951   -1754.2951 
   40000    -58392.55    -58392.55     -58679.6     -58679.6    277.62349    277.62349    45285.951    45285.951   -608.26978   -608.26978 
Loop time of 401.417 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.505 hours/ns, 2.491 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    | 400.63     | 400.63     | 400.63     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095134   | 0.095134   | 0.095134   |   0.0 |  0.02
Output  | 0.00013699 | 0.00013699 | 0.00013699 |   0.0 |  0.00
Modify  | 0.60017    | 0.60017    | 0.60017    |   0.0 |  0.15
Other   |            | 0.09002    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263918
Ave neighs/atom = 157.98975
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 = 273.062328140855, Press = 0.523258771546786
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -58392.55    -58392.55     -58679.6     -58679.6    277.62349    277.62349    45285.951    45285.951   -608.26978   -608.26978 
   41000   -58389.531   -58389.531   -58669.895   -58669.895    271.15789    271.15789    45282.615    45282.615    243.47377    243.47377 
Loop time of 399.294 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 110.915 hours/ns, 2.504 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    | 398.52     | 398.52     | 398.52     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093911   | 0.093911   | 0.093911   |   0.0 |  0.02
Output  | 0.00013055 | 0.00013055 | 0.00013055 |   0.0 |  0.00
Modify  | 0.59305    | 0.59305    | 0.59305    |   0.0 |  0.15
Other   |            | 0.08897    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263890
Ave neighs/atom = 157.98625
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 = 273.023759437629, Press = 0.654159972143026
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58389.531   -58389.531   -58669.895   -58669.895    271.15789    271.15789    45282.615    45282.615    243.47377    243.47377 
   42000   -58394.991   -58394.991   -58677.047   -58677.047    272.79406    272.79406    45271.736    45271.736    669.05681    669.05681 
Loop time of 400.449 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.236 hours/ns, 2.497 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    | 399.67     | 399.67     | 399.67     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094133   | 0.094133   | 0.094133   |   0.0 |  0.02
Output  | 0.00013047 | 0.00013047 | 0.00013047 |   0.0 |  0.00
Modify  | 0.59661    | 0.59661    | 0.59661    |   0.0 |  0.15
Other   |            | 0.08911    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263902
Ave neighs/atom = 157.98775
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 = 273.021688672789, Press = 0.440316200705334
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58394.991   -58394.991   -58677.047   -58677.047    272.79406    272.79406    45271.736    45271.736    669.05681    669.05681 
   43000   -58385.979   -58385.979   -58670.612   -58670.612    275.28668    275.28668    45257.389    45257.389    2511.1822    2511.1822 
Loop time of 398.391 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.664 hours/ns, 2.510 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    | 397.62     | 397.62     | 397.62     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093571   | 0.093571   | 0.093571   |   0.0 |  0.02
Output  | 0.00012947 | 0.00012947 | 0.00012947 |   0.0 |  0.00
Modify  | 0.58958    | 0.58958    | 0.58958    |   0.0 |  0.15
Other   |            | 0.08884    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263916
Ave neighs/atom = 157.98950
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 = 273.030516062799, Press = 0.377610803043133
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -58385.979   -58385.979   -58670.612   -58670.612    275.28668    275.28668    45257.389    45257.389    2511.1822    2511.1822 
   44000   -58393.237   -58393.237   -58674.922   -58674.922    272.43482    272.43482    45243.559    45243.559    3979.1855    3979.1855 
Loop time of 398.892 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.803 hours/ns, 2.507 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    | 398.12     | 398.12     | 398.12     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093553   | 0.093553   | 0.093553   |   0.0 |  0.02
Output  | 0.00012923 | 0.00012923 | 0.00012923 |   0.0 |  0.00
Modify  | 0.59418    | 0.59418    | 0.59418    |   0.0 |  0.15
Other   |            | 0.0889     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263904
Ave neighs/atom = 157.98800
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 = 273.055672997274, Press = 1.0031097965703
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -58393.237   -58393.237   -58674.922   -58674.922    272.43482    272.43482    45243.559    45243.559    3979.1855    3979.1855 
   45000   -58389.861   -58389.861   -58673.066   -58673.066    273.90476    273.90476    45257.269    45257.269     2702.569     2702.569 
Loop time of 398.38 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.661 hours/ns, 2.510 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    | 397.6      | 397.6      | 397.6      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094069   | 0.094069   | 0.094069   |   0.0 |  0.02
Output  | 0.00012816 | 0.00012816 | 0.00012816 |   0.0 |  0.00
Modify  | 0.59709    | 0.59709    | 0.59709    |   0.0 |  0.15
Other   |            | 0.09072    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26391e+06 ave 1.26391e+06 max 1.26391e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263908
Ave neighs/atom = 157.98850
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 = 273.079647614458, Press = 1.64489361771441
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -58389.861   -58389.861   -58673.066   -58673.066    273.90476    273.90476    45257.269    45257.269     2702.569     2702.569 
   46000   -58390.952   -58390.952   -58673.234   -58673.234     273.0123     273.0123    45266.342    45266.342    1785.0758    1785.0758 
Loop time of 400.844 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.345 hours/ns, 2.495 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    | 400.03     | 400.03     | 400.03     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097006   | 0.097006   | 0.097006   |   0.0 |  0.02
Output  | 0.0001302  | 0.0001302  | 0.0001302  |   0.0 |  0.00
Modify  | 0.60644    | 0.60644    | 0.60644    |   0.0 |  0.15
Other   |            | 0.1067     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263924
Ave neighs/atom = 157.99050
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 = 273.112629704202, Press = 1.66570279365375
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -58390.952   -58390.952   -58673.234   -58673.234     273.0123     273.0123    45266.342    45266.342    1785.0758    1785.0758 
   47000   -58385.469   -58385.469   -58669.625   -58669.625    274.82522    274.82522    45272.764    45272.764    1850.9905    1850.9905 
Loop time of 401.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.603 hours/ns, 2.489 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    | 400.99     | 400.99     | 400.99     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094432   | 0.094432   | 0.094432   |   0.0 |  0.02
Output  | 0.00012711 | 0.00012711 | 0.00012711 |   0.0 |  0.00
Modify  | 0.59387    | 0.59387    | 0.59387    |   0.0 |  0.15
Other   |            | 0.08986    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263922
Ave neighs/atom = 157.99025
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 = 273.125458971799, Press = 1.80375097477238
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -58385.469   -58385.469   -58669.625   -58669.625    274.82522    274.82522    45272.764    45272.764    1850.9905    1850.9905 
   48000   -58390.243   -58390.243   -58674.318   -58674.318    274.74682    274.74682    45266.032    45266.032    1743.2162    1743.2162 
Loop time of 399.562 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 110.989 hours/ns, 2.503 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    | 398.79     | 398.79     | 398.79     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094752   | 0.094752   | 0.094752   |   0.0 |  0.02
Output  | 0.00012829 | 0.00012829 | 0.00012829 |   0.0 |  0.00
Modify  | 0.58712    | 0.58712    | 0.58712    |   0.0 |  0.15
Other   |            | 0.08969    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263876
Ave neighs/atom = 157.98450
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 = 273.12545286564, Press = 2.07864441896524
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -58390.243   -58390.243   -58674.318   -58674.318    274.74682    274.74682    45266.032    45266.032    1743.2162    1743.2162 
   49000   -58393.198   -58393.198   -58673.758   -58673.758    271.34726    271.34726    45278.029    45278.029    472.62115    472.62115 
Loop time of 401.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.633 hours/ns, 2.488 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    | 401.1      | 401.1      | 401.1      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094946   | 0.094946   | 0.094946   |   0.0 |  0.02
Output  | 0.00013879 | 0.00013879 | 0.00013879 |   0.0 |  0.00
Modify  | 0.59365    | 0.59365    | 0.59365    |   0.0 |  0.15
Other   |            | 0.09087    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263900
Ave neighs/atom = 157.98750
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 = 273.132543684075, Press = 2.55792535131888
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -58393.198   -58393.198   -58673.758   -58673.758    271.34726    271.34726    45278.029    45278.029    472.62115    472.62115 
   50000    -58384.88    -58384.88   -58673.507   -58673.507    279.14942    279.14942    45294.789    45294.789   -790.47586   -790.47586 
Loop time of 400.269 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.186 hours/ns, 2.498 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    | 399.49     | 399.49     | 399.49     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094002   | 0.094002   | 0.094002   |   0.0 |  0.02
Output  | 0.00013828 | 0.00013828 | 0.00013828 |   0.0 |  0.00
Modify  | 0.59119    | 0.59119    | 0.59119    |   0.0 |  0.15
Other   |            | 0.08962    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263890
Ave neighs/atom = 157.98625
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 = 273.155322703531, Press = 2.46890082642314
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000    -58384.88    -58384.88   -58673.507   -58673.507    279.14942    279.14942    45294.789    45294.789   -790.47586   -790.47586 
   51000   -58391.966   -58391.966   -58674.664   -58674.664    273.41501    273.41501    45296.143    45296.143    -1350.315    -1350.315 
Loop time of 398.941 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.817 hours/ns, 2.507 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    | 398.17     | 398.17     | 398.17     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094524   | 0.094524   | 0.094524   |   0.0 |  0.02
Output  | 0.00014156 | 0.00014156 | 0.00014156 |   0.0 |  0.00
Modify  | 0.5868     | 0.5868     | 0.5868     |   0.0 |  0.15
Other   |            | 0.08951    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263888
Ave neighs/atom = 157.98600
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 = 273.159513157173, Press = 1.79743792753924
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -58391.966   -58391.966   -58674.664   -58674.664    273.41501    273.41501    45296.143    45296.143    -1350.315    -1350.315 
   52000   -58384.714   -58384.714   -58670.184   -58670.184    276.09644    276.09644     45300.18     45300.18   -1365.3435   -1365.3435 
Loop time of 398.983 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.829 hours/ns, 2.506 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    | 398.21     | 398.21     | 398.21     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094235   | 0.094235   | 0.094235   |   0.0 |  0.02
Output  | 0.00012995 | 0.00012995 | 0.00012995 |   0.0 |  0.00
Modify  | 0.58456    | 0.58456    | 0.58456    |   0.0 |  0.15
Other   |            | 0.08934    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263900
Ave neighs/atom = 157.98750
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 = 273.185155565264, Press = 1.06531348966473
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -58384.714   -58384.714   -58670.184   -58670.184    276.09644    276.09644     45300.18     45300.18   -1365.3435   -1365.3435 
   53000    -58393.81    -58393.81   -58673.451   -58673.451    270.45809    270.45809    45300.246    45300.246   -1521.3214   -1521.3214 
Loop time of 400.469 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.241 hours/ns, 2.497 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    | 399.7      | 399.7      | 399.7      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094272   | 0.094272   | 0.094272   |   0.0 |  0.02
Output  | 0.00012845 | 0.00012845 | 0.00012845 |   0.0 |  0.00
Modify  | 0.58734    | 0.58734    | 0.58734    |   0.0 |  0.15
Other   |            | 0.09006    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263858
Ave neighs/atom = 157.98225
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 = 273.198389966866, Press = 0.513930304009677
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000    -58393.81    -58393.81   -58673.451   -58673.451    270.45809    270.45809    45300.246    45300.246   -1521.3214   -1521.3214 
   54000   -58386.758   -58386.758   -58672.261   -58672.261    276.12806    276.12806    45303.355    45303.355   -1886.1514   -1886.1514 
Loop time of 398.665 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.740 hours/ns, 2.508 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    | 397.89     | 397.89     | 397.89     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09458    | 0.09458    | 0.09458    |   0.0 |  0.02
Output  | 0.00012967 | 0.00012967 | 0.00012967 |   0.0 |  0.00
Modify  | 0.58662    | 0.58662    | 0.58662    |   0.0 |  0.15
Other   |            | 0.09467    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263882
Ave neighs/atom = 157.98525
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
45284.1343649976

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0