# 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 = 0.007 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_Lee_2006_FeC__MO_856956178669_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_856956178669_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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 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    6705.8298    6705.8298 
    1000    -58370.61    -58370.61    -58651.75    -58651.75    271.90781    271.90781    45234.422    45234.422    3918.1399    3918.1399 
Loop time of 299.849 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.288 ns/day, 83.291 hours/ns, 3.335 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    | 298.08     | 298.08     | 298.08     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28888    | 0.28888    | 0.28888    |   0.0 |  0.10
Output  | 0.000265   | 0.000265   | 0.000265   |   0.0 |  0.00
Modify  | 1.309      | 1.309      | 1.309      |   0.0 |  0.44
Other   |            | 0.1678     |            |       |  0.06

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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -58370.61    -58370.61    -58651.75    -58651.75    271.90781    271.90781    45234.422    45234.422    3918.1399    3918.1399 
    2000   -58399.619   -58399.619    -58674.07    -58674.07    265.43859    265.43859    45241.704    45241.704    1539.1815    1539.1815 
Loop time of 302.813 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.115 hours/ns, 3.302 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    | 301.08     | 301.08     | 301.08     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28443    | 0.28443    | 0.28443    |   0.0 |  0.09
Output  | 0.00026718 | 0.00026718 | 0.00026718 |   0.0 |  0.00
Modify  | 1.2815     | 1.2815     | 1.2815     |   0.0 |  0.42
Other   |            | 0.1653     |            |       |  0.05

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:  1.01613e+06 ave 1.01613e+06 max 1.01613e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1016130
Ave neighs/atom = 127.01625
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58399.619   -58399.619    -58674.07    -58674.07    265.43859    265.43859    45241.704    45241.704    1539.1815    1539.1815 
    3000   -58387.729   -58387.729   -58670.219   -58670.219    273.21442    273.21442    45257.739    45257.739    501.12898    501.12898 
Loop time of 302.485 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 84.024 hours/ns, 3.306 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    | 300.75     | 300.75     | 300.75     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28557    | 0.28557    | 0.28557    |   0.0 |  0.09
Output  | 0.00026048 | 0.00026048 | 0.00026048 |   0.0 |  0.00
Modify  | 1.2864     | 1.2864     | 1.2864     |   0.0 |  0.43
Other   |            | 0.1652     |            |       |  0.05

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:  1.01411e+06 ave 1.01411e+06 max 1.01411e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014110
Ave neighs/atom = 126.76375
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58387.729   -58387.729   -58670.219   -58670.219    273.21442    273.21442    45257.739    45257.739    501.12898    501.12898 
    4000   -58390.042   -58390.042   -58675.104   -58675.104     275.7019     275.7019    45260.751    45260.751   -179.36818   -179.36818 
Loop time of 302.503 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 84.029 hours/ns, 3.306 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    | 300.76     | 300.76     | 300.76     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28867    | 0.28867    | 0.28867    |   0.0 |  0.10
Output  | 0.00026085 | 0.00026085 | 0.00026085 |   0.0 |  0.00
Modify  | 1.2904     | 1.2904     | 1.2904     |   0.0 |  0.43
Other   |            | 0.1671     |            |       |  0.06

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:  1.01307e+06 ave 1.01307e+06 max 1.01307e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013074
Ave neighs/atom = 126.63425
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58390.042   -58390.042   -58675.104   -58675.104     275.7019     275.7019    45260.751    45260.751   -179.36818   -179.36818 
    5000    -58394.72    -58394.72   -58678.165   -58678.165    274.13726    274.13726     45262.87     45262.87   -569.62584   -569.62584 
Loop time of 302.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 84.015 hours/ns, 3.306 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    | 300.71     | 300.71     | 300.71     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28898    | 0.28898    | 0.28898    |   0.0 |  0.10
Output  | 0.0002286  | 0.0002286  | 0.0002286  |   0.0 |  0.00
Modify  | 1.2934     | 1.2934     | 1.2934     |   0.0 |  0.43
Other   |            | 0.1652     |            |       |  0.05

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:  1.01283e+06 ave 1.01283e+06 max 1.01283e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012830
Ave neighs/atom = 126.60375
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 = 272.99158495023, Press = 685.173797444612
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -58394.72    -58394.72   -58678.165   -58678.165    274.13726    274.13726     45262.87     45262.87   -569.62584   -569.62584 
    6000   -58385.656   -58385.656   -58673.399   -58673.399    278.29445    278.29445    45288.299    45288.299   -2617.5968   -2617.5968 
Loop time of 302.536 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 84.038 hours/ns, 3.305 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    | 300.76     | 300.76     | 300.76     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28787    | 0.28787    | 0.28787    |   0.0 |  0.10
Output  | 0.00022401 | 0.00022401 | 0.00022401 |   0.0 |  0.00
Modify  | 1.323      | 1.323      | 1.323      |   0.0 |  0.44
Other   |            | 0.1654     |            |       |  0.05

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:  1.01277e+06 ave 1.01277e+06 max 1.01277e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012774
Ave neighs/atom = 126.59675
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 = 272.844044946209, Press = 76.7225949481667
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58385.656   -58385.656   -58673.399   -58673.399    278.29445    278.29445    45288.299    45288.299   -2617.5968   -2617.5968 
    7000   -58395.997   -58395.997    -58677.24    -58677.24     272.0076     272.0076    45293.407    45293.407    -3488.709    -3488.709 
Loop time of 302.363 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.990 hours/ns, 3.307 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    | 300.59     | 300.59     | 300.59     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28757    | 0.28757    | 0.28757    |   0.0 |  0.10
Output  | 0.00022792 | 0.00022792 | 0.00022792 |   0.0 |  0.00
Modify  | 1.3234     | 1.3234     | 1.3234     |   0.0 |  0.44
Other   |            | 0.1665     |            |       |  0.06

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:  1.01160e+06 ave  1.0116e+06 max  1.0116e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011602
Ave neighs/atom = 126.45025
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 = 273.00575328454, Press = 26.2067072233625
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58395.997   -58395.997    -58677.24    -58677.24     272.0076     272.0076    45293.407    45293.407    -3488.709    -3488.709 
    8000   -58387.263   -58387.263   -58670.517   -58670.517    273.95318    273.95318    45281.573    45281.573   -1954.3271   -1954.3271 
Loop time of 302.339 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.983 hours/ns, 3.308 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    | 300.56     | 300.56     | 300.56     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29038    | 0.29038    | 0.29038    |   0.0 |  0.10
Output  | 0.00027688 | 0.00027688 | 0.00027688 |   0.0 |  0.00
Modify  | 1.3231     | 1.3231     | 1.3231     |   0.0 |  0.44
Other   |            | 0.166      |            |       |  0.05

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:  1.01151e+06 ave 1.01151e+06 max 1.01151e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011512
Ave neighs/atom = 126.43900
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 = 273.117361536372, Press = 7.52669586825253
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58387.263   -58387.263   -58670.517   -58670.517    273.95318    273.95318    45281.573    45281.573   -1954.3271   -1954.3271 
    9000   -58392.054   -58392.054   -58673.665   -58673.665    272.36442    272.36442    45269.479    45269.479   -1015.7631   -1015.7631 
Loop time of 302.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.986 hours/ns, 3.307 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    | 300.57     | 300.57     | 300.57     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28953    | 0.28953    | 0.28953    |   0.0 |  0.10
Output  | 0.00023146 | 0.00023146 | 0.00023146 |   0.0 |  0.00
Modify  | 1.3241     | 1.3241     | 1.3241     |   0.0 |  0.44
Other   |            | 0.167      |            |       |  0.06

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:  1.01214e+06 ave 1.01214e+06 max 1.01214e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012138
Ave neighs/atom = 126.51725
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 = 273.036381852652, Press = 3.33405961529371
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58392.054   -58392.054   -58673.665   -58673.665    272.36442    272.36442    45269.479    45269.479   -1015.7631   -1015.7631 
   10000   -58393.887   -58393.887   -58676.444   -58676.444    273.27837    273.27837    45267.024    45267.024   -961.12708   -961.12708 
Loop time of 302.464 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 84.018 hours/ns, 3.306 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    | 300.68     | 300.68     | 300.68     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29027    | 0.29027    | 0.29027    |   0.0 |  0.10
Output  | 0.00023014 | 0.00023014 | 0.00023014 |   0.0 |  0.00
Modify  | 1.324      | 1.324      | 1.324      |   0.0 |  0.44
Other   |            | 0.166      |            |       |  0.05

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:  1.01262e+06 ave 1.01262e+06 max 1.01262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012622
Ave neighs/atom = 126.57775
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 = 273.126669633062, Press = -0.272981231747904
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58393.887   -58393.887   -58676.444   -58676.444    273.27837    273.27837    45267.024    45267.024   -961.12708   -961.12708 
   11000   -58385.734   -58385.734   -58669.637   -58669.637    274.58105    274.58105    45266.255    45266.255   -320.30512   -320.30512 
Loop time of 302.649 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.069 hours/ns, 3.304 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    | 300.87     | 300.87     | 300.87     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28876    | 0.28876    | 0.28876    |   0.0 |  0.10
Output  | 0.00022508 | 0.00022508 | 0.00022508 |   0.0 |  0.00
Modify  | 1.3259     | 1.3259     | 1.3259     |   0.0 |  0.44
Other   |            | 0.1667     |            |       |  0.06

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:  1.01281e+06 ave 1.01281e+06 max 1.01281e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012812
Ave neighs/atom = 126.60150
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 = 273.109471540976, Press = -2.53259984167101
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58385.734   -58385.734   -58669.637   -58669.637    274.58105    274.58105    45266.255    45266.255   -320.30512   -320.30512 
   12000   -58392.596   -58392.596   -58674.271   -58674.271    272.42585    272.42585    45254.759    45254.759    456.45374    456.45374 
Loop time of 302.771 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.103 hours/ns, 3.303 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    | 300.99     | 300.99     | 300.99     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28621    | 0.28621    | 0.28621    |   0.0 |  0.09
Output  | 0.00022786 | 0.00022786 | 0.00022786 |   0.0 |  0.00
Modify  | 1.3233     | 1.3233     | 1.3233     |   0.0 |  0.44
Other   |            | 0.1673     |            |       |  0.06

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:  1.01321e+06 ave 1.01321e+06 max 1.01321e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013214
Ave neighs/atom = 126.65175
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 = 273.239329379188, Press = -3.89513917825147
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58392.596   -58392.596   -58674.271   -58674.271    272.42585    272.42585    45254.759    45254.759    456.45374    456.45374 
   13000   -58390.219   -58390.219    -58676.38    -58676.38    276.76413    276.76413     45245.42     45245.42    1308.4349    1308.4349 
Loop time of 302.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.106 hours/ns, 3.303 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    | 301        | 301        | 301        |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29011    | 0.29011    | 0.29011    |   0.0 |  0.10
Output  | 0.00027803 | 0.00027803 | 0.00027803 |   0.0 |  0.00
Modify  | 1.3225     | 1.3225     | 1.3225     |   0.0 |  0.44
Other   |            | 0.1662     |            |       |  0.05

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:  1.01372e+06 ave 1.01372e+06 max 1.01372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013724
Ave neighs/atom = 126.71550
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 = 273.330301238901, Press = -4.23138150561641
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58390.219   -58390.219    -58676.38    -58676.38    276.76413    276.76413     45245.42     45245.42    1308.4349    1308.4349 
   14000   -58392.619   -58392.619     -58674.3     -58674.3    272.43111    272.43111    45235.452    45235.452    2301.0857    2301.0857 
Loop time of 301.948 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.874 hours/ns, 3.312 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.18     | 300.18     | 300.18     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28855    | 0.28855    | 0.28855    |   0.0 |  0.10
Output  | 0.00022426 | 0.00022426 | 0.00022426 |   0.0 |  0.00
Modify  | 1.3127     | 1.3127     | 1.3127     |   0.0 |  0.43
Other   |            | 0.1661     |            |       |  0.06

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:  1.01358e+06 ave 1.01358e+06 max 1.01358e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013576
Ave neighs/atom = 126.69700
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 = 273.298550870834, Press = -1.89722830113358
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58392.619   -58392.619     -58674.3     -58674.3    272.43111    272.43111    45235.452    45235.452    2301.0857    2301.0857 
   15000   -58389.032   -58389.032    -58669.61    -58669.61    271.36405    271.36405    45230.418    45230.418    3003.3567    3003.3567 
Loop time of 302.184 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.940 hours/ns, 3.309 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    | 300.42     | 300.42     | 300.42     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2858     | 0.2858     | 0.2858     |   0.0 |  0.09
Output  | 0.00051204 | 0.00051204 | 0.00051204 |   0.0 |  0.00
Modify  | 1.3139     | 1.3139     | 1.3139     |   0.0 |  0.43
Other   |            | 0.1652     |            |       |  0.05

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:  1.01444e+06 ave 1.01444e+06 max 1.01444e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014440
Ave neighs/atom = 126.80500
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 = 273.305768753058, Press = 1.27019541665816
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58389.032   -58389.032    -58669.61    -58669.61    271.36405    271.36405    45230.418    45230.418    3003.3567    3003.3567 
   16000   -58397.976   -58397.976   -58677.208   -58677.208    270.06371    270.06371     45227.37     45227.37    2816.7616    2816.7616 
Loop time of 302.296 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.971 hours/ns, 3.308 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    | 300.53     | 300.53     | 300.53     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28809    | 0.28809    | 0.28809    |   0.0 |  0.10
Output  | 0.00022647 | 0.00022647 | 0.00022647 |   0.0 |  0.00
Modify  | 1.3136     | 1.3136     | 1.3136     |   0.0 |  0.43
Other   |            | 0.1653     |            |       |  0.05

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:  1.01488e+06 ave 1.01488e+06 max 1.01488e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014876
Ave neighs/atom = 126.85950
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 = 273.197636247264, Press = 3.28120217889408
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58397.976   -58397.976   -58677.208   -58677.208    270.06371    270.06371     45227.37     45227.37    2816.7616    2816.7616 
   17000   -58392.838   -58392.838   -58672.098   -58672.098    270.09001    270.09001    45236.825    45236.825    2211.6016    2211.6016 
Loop time of 302.119 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.922 hours/ns, 3.310 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    | 300.35     | 300.35     | 300.35     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28609    | 0.28609    | 0.28609    |   0.0 |  0.09
Output  | 0.00022414 | 0.00022414 | 0.00022414 |   0.0 |  0.00
Modify  | 1.316      | 1.316      | 1.316      |   0.0 |  0.44
Other   |            | 0.1645     |            |       |  0.05

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:  1.01439e+06 ave 1.01439e+06 max 1.01439e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014392
Ave neighs/atom = 126.79900
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 = 273.193521982683, Press = 4.62651645446822
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58392.838   -58392.838   -58672.098   -58672.098    270.09001    270.09001    45236.825    45236.825    2211.6016    2211.6016 
   18000   -58386.958   -58386.958   -58672.564   -58672.564    276.22775    276.22775    45247.766    45247.766    1309.7624    1309.7624 
Loop time of 302.101 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.917 hours/ns, 3.310 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    | 300.33     | 300.33     | 300.33     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28674    | 0.28674    | 0.28674    |   0.0 |  0.09
Output  | 0.00027842 | 0.00027842 | 0.00027842 |   0.0 |  0.00
Modify  | 1.319      | 1.319      | 1.319      |   0.0 |  0.44
Other   |            | 0.1656     |            |       |  0.05

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:  1.01471e+06 ave 1.01471e+06 max 1.01471e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014712
Ave neighs/atom = 126.83900
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 = 273.211159657448, Press = 5.61911029755355
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58386.958   -58386.958   -58672.564   -58672.564    276.22775    276.22775    45247.766    45247.766    1309.7624    1309.7624 
   19000   -58391.493   -58391.493   -58677.308   -58677.308    276.43018    276.43018    45254.063    45254.063    377.85518    377.85518 
Loop time of 301.881 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.856 hours/ns, 3.313 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    | 300.11     | 300.11     | 300.11     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29037    | 0.29037    | 0.29037    |   0.0 |  0.10
Output  | 0.00022731 | 0.00022731 | 0.00022731 |   0.0 |  0.00
Modify  | 1.3208     | 1.3208     | 1.3208     |   0.0 |  0.44
Other   |            | 0.1644     |            |       |  0.05

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:  1.01370e+06 ave  1.0137e+06 max  1.0137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013700
Ave neighs/atom = 126.71250
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 = 273.256982124126, Press = 5.78024110880929
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58391.493   -58391.493   -58677.308   -58677.308    276.43018    276.43018    45254.063    45254.063    377.85518    377.85518 
   20000   -58388.782   -58388.782   -58677.443   -58677.443    279.18179    279.18179     45266.77     45266.77   -841.94103   -841.94103 
Loop time of 301.777 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.827 hours/ns, 3.314 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    | 300        | 300        | 300        |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29157    | 0.29157    | 0.29157    |   0.0 |  0.10
Output  | 0.00022661 | 0.00022661 | 0.00022661 |   0.0 |  0.00
Modify  | 1.3235     | 1.3235     | 1.3235     |   0.0 |  0.44
Other   |            | 0.1656     |            |       |  0.05

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:  1.01311e+06 ave 1.01311e+06 max 1.01311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013114
Ave neighs/atom = 126.63925
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 = 273.186013032049, Press = 6.32201362220544
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58388.782   -58388.782   -58677.443   -58677.443    279.18179    279.18179     45266.77     45266.77   -841.94103   -841.94103 
   21000   -58395.469   -58395.469   -58674.823   -58674.823    270.18111    270.18111    45275.883    45275.883   -1721.1252   -1721.1252 
Loop time of 301.594 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.776 hours/ns, 3.316 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    | 299.81     | 299.81     | 299.81     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29258    | 0.29258    | 0.29258    |   0.0 |  0.10
Output  | 0.00023416 | 0.00023416 | 0.00023416 |   0.0 |  0.00
Modify  | 1.3239     | 1.3239     | 1.3239     |   0.0 |  0.44
Other   |            | 0.1636     |            |       |  0.05

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:  1.01224e+06 ave 1.01224e+06 max 1.01224e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012236
Ave neighs/atom = 126.52950
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 = 273.137146963422, Press = 5.07660897343567
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58395.469   -58395.469   -58674.823   -58674.823    270.18111    270.18111    45275.883    45275.883   -1721.1252   -1721.1252 
   22000   -58387.007   -58387.007   -58669.385   -58669.385    273.10563    273.10563     45279.98     45279.98   -1754.6122   -1754.6122 
Loop time of 301.556 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.766 hours/ns, 3.316 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    | 299.78     | 299.78     | 299.78     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29062    | 0.29062    | 0.29062    |   0.0 |  0.10
Output  | 0.00022503 | 0.00022503 | 0.00022503 |   0.0 |  0.00
Modify  | 1.3212     | 1.3212     | 1.3212     |   0.0 |  0.44
Other   |            | 0.1662     |            |       |  0.06

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:  1.01213e+06 ave 1.01213e+06 max 1.01213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012130
Ave neighs/atom = 126.51625
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 = 273.13706645255, Press = 2.85054563078591
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58387.007   -58387.007   -58669.385   -58669.385    273.10563    273.10563     45279.98     45279.98   -1754.6122   -1754.6122 
   23000   -58393.066   -58393.066    -58675.08    -58675.08     272.7538     272.7538    45271.324    45271.324   -1277.9317   -1277.9317 
Loop time of 329.506 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.262 ns/day, 91.529 hours/ns, 3.035 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 327.53     | 327.53     | 327.53     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30795    | 0.30795    | 0.30795    |   0.0 |  0.09
Output  | 0.00022994 | 0.00022994 | 0.00022994 |   0.0 |  0.00
Modify  | 1.4897     | 1.4897     | 1.4897     |   0.0 |  0.45
Other   |            | 0.1773     |            |       |  0.05

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:  1.01254e+06 ave 1.01254e+06 max 1.01254e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012542
Ave neighs/atom = 126.56775
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 = 273.186388084199, Press = 1.38941951811905
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58393.066   -58393.066    -58675.08    -58675.08     272.7538     272.7538    45271.324    45271.324   -1277.9317   -1277.9317 
   24000    -58383.84    -58383.84    -58673.62    -58673.62    280.26529    280.26529    45272.386    45272.386   -993.64184   -993.64184 
Loop time of 305.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.747 hours/ns, 3.278 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    | 303.29     | 303.29     | 303.29     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29475    | 0.29475    | 0.29475    |   0.0 |  0.10
Output  | 0.00023342 | 0.00023342 | 0.00023342 |   0.0 |  0.00
Modify  | 1.3424     | 1.3424     | 1.3424     |   0.0 |  0.44
Other   |            | 0.1658     |            |       |  0.05

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:  1.01193e+06 ave 1.01193e+06 max 1.01193e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011934
Ave neighs/atom = 126.49175
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 = 273.197225135984, Press = 1.29255652895271
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -58383.84    -58383.84    -58673.62    -58673.62    280.26529    280.26529    45272.386    45272.386   -993.64184   -993.64184 
   25000   -58394.142   -58394.142   -58676.247   -58676.247    272.84153    272.84153    45266.405    45266.405    -807.8601    -807.8601 
Loop time of 314.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.275 ns/day, 87.275 hours/ns, 3.183 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    | 312.32     | 312.32     | 312.32     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30072    | 0.30072    | 0.30072    |   0.0 |  0.10
Output  | 0.0002306  | 0.0002306  | 0.0002306  |   0.0 |  0.00
Modify  | 1.4005     | 1.4005     | 1.4005     |   0.0 |  0.45
Other   |            | 0.1697     |            |       |  0.05

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:  1.01229e+06 ave 1.01229e+06 max 1.01229e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012288
Ave neighs/atom = 126.53600
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 = 273.248159511565, Press = 0.950902580124485
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58394.142   -58394.142   -58676.247   -58676.247    272.84153    272.84153    45266.405    45266.405    -807.8601    -807.8601 
   26000   -58387.665   -58387.665   -58670.085   -58670.085    273.14644    273.14644    45267.042    45267.042   -417.77673   -417.77673 
Loop time of 304.608 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.613 hours/ns, 3.283 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    | 302.8      | 302.8      | 302.8      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2976     | 0.2976     | 0.2976     |   0.0 |  0.10
Output  | 0.00023053 | 0.00023053 | 0.00023053 |   0.0 |  0.00
Modify  | 1.343      | 1.343      | 1.343      |   0.0 |  0.44
Other   |            | 0.1655     |            |       |  0.05

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:  1.01270e+06 ave  1.0127e+06 max  1.0127e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012704
Ave neighs/atom = 126.58800
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 = 273.270095563125, Press = 0.62954819412162
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58387.665   -58387.665   -58670.085   -58670.085    273.14644    273.14644    45267.042    45267.042   -417.77673   -417.77673 
   27000   -58395.553   -58395.553   -58675.407   -58675.407    270.66354    270.66354    45258.656    45258.656   -111.53354   -111.53354 
Loop time of 309.512 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.279 ns/day, 85.976 hours/ns, 3.231 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    | 307.67     | 307.67     | 307.67     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29806    | 0.29806    | 0.29806    |   0.0 |  0.10
Output  | 0.0003053  | 0.0003053  | 0.0003053  |   0.0 |  0.00
Modify  | 1.3776     | 1.3776     | 1.3776     |   0.0 |  0.45
Other   |            | 0.1682     |            |       |  0.05

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:  1.01285e+06 ave 1.01285e+06 max 1.01285e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012852
Ave neighs/atom = 126.60650
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 = 273.270690321014, Press = 0.541460694035512
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58395.553   -58395.553   -58675.407   -58675.407    270.66354    270.66354    45258.656    45258.656   -111.53354   -111.53354 
   28000    -58392.03    -58392.03    -58676.87    -58676.87     275.4864     275.4864    45254.211    45254.211    300.86037    300.86037 
Loop time of 309.009 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.280 ns/day, 85.836 hours/ns, 3.236 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 307.17     | 307.17     | 307.17     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30003    | 0.30003    | 0.30003    |   0.0 |  0.10
Output  | 0.00028026 | 0.00028026 | 0.00028026 |   0.0 |  0.00
Modify  | 1.3669     | 1.3669     | 1.3669     |   0.0 |  0.44
Other   |            | 0.1677     |            |       |  0.05

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:  1.01311e+06 ave 1.01311e+06 max 1.01311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013114
Ave neighs/atom = 126.63925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45259.9154922103

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0