# 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 3.031088918447495*${_u_distance}
variable latticeconst_converted equal 3.031088918447495*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891844749
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
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 (30.310889 30.310889 30.310889)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V

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

kim interactions V
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_001
pair_coeff * * V
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1295338222    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1295338222*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1295338222 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_771146361182_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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10534.588   -10534.588       -10600       -10600       253.15       253.15     27848.13     27848.13    2508.8592    2508.8592 
    1000    -10464.44    -10464.44   -10534.802   -10534.802    272.30881    272.30881    27998.192    27998.192    656.46536    656.46536 
Loop time of 226.876 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.381 ns/day, 63.021 hours/ns, 4.408 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.35     | 226.35     | 226.35     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1011     | 0.1011     | 0.1011     |   0.0 |  0.04
Output  | 0.00023205 | 0.00023205 | 0.00023205 |   0.0 |  0.00
Modify  | 0.36188    | 0.36188    | 0.36188    |   0.0 |  0.16
Other   |            | 0.06304    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -10464.44    -10464.44   -10534.802   -10534.802    272.30881    272.30881    27998.192    27998.192    656.46536    656.46536 
    2000    -10466.63    -10466.63   -10535.154   -10535.154    265.19708    265.19708    28035.095    28035.095    -1280.855    -1280.855 
Loop time of 210.766 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.410 ns/day, 58.546 hours/ns, 4.745 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    | 210.26     | 210.26     | 210.26     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098389   | 0.098389   | 0.098389   |   0.0 |  0.05
Output  | 0.00019418 | 0.00019418 | 0.00019418 |   0.0 |  0.00
Modify  | 0.35014    | 0.35014    | 0.35014    |   0.0 |  0.17
Other   |            | 0.06167    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199580.0 ave      199580 max      199580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199580
Ave neighs/atom = 99.790000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -10466.63    -10466.63   -10535.154   -10535.154    265.19708    265.19708    28035.095    28035.095    -1280.855    -1280.855 
    3000   -10466.758   -10466.758   -10531.123   -10531.123    249.10014    249.10014    28037.885    28037.885   -1088.5494   -1088.5494 
Loop time of 203.715 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.588 hours/ns, 4.909 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    | 203.23     | 203.23     | 203.23     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096376   | 0.096376   | 0.096376   |   0.0 |  0.05
Output  | 0.00019056 | 0.00019056 | 0.00019056 |   0.0 |  0.00
Modify  | 0.33345    | 0.33345    | 0.33345    |   0.0 |  0.16
Other   |            | 0.05923    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199178.0 ave      199178 max      199178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199178
Ave neighs/atom = 99.589000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10466.758   -10466.758   -10531.123   -10531.123    249.10014    249.10014    28037.885    28037.885   -1088.5494   -1088.5494 
    4000   -10465.485   -10465.485   -10531.148   -10531.148    254.12398    254.12398    28025.332    28025.332   -650.60786   -650.60786 
Loop time of 203.507 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.530 hours/ns, 4.914 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    | 203.02     | 203.02     | 203.02     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09418    | 0.09418    | 0.09418    |   0.0 |  0.05
Output  | 0.00022219 | 0.00022219 | 0.00022219 |   0.0 |  0.00
Modify  | 0.33373    | 0.33373    | 0.33373    |   0.0 |  0.16
Other   |            | 0.06042    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      198822.0 ave      198822 max      198822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198822
Ave neighs/atom = 99.411000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10465.485   -10465.485   -10531.148   -10531.148    254.12398    254.12398    28025.332    28025.332   -650.60786   -650.60786 
    5000   -10466.717   -10466.717   -10528.967   -10528.967    240.91713    240.91713    27989.646    27989.646     1456.519     1456.519 
Loop time of 203.948 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.652 hours/ns, 4.903 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    | 203.46     | 203.46     | 203.46     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094636   | 0.094636   | 0.094636   |   0.0 |  0.05
Output  | 0.0001933  | 0.0001933  | 0.0001933  |   0.0 |  0.00
Modify  | 0.33701    | 0.33701    | 0.33701    |   0.0 |  0.17
Other   |            | 0.06085    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      198812.0 ave      198812 max      198812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198812
Ave neighs/atom = 99.406000
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 = 252.962016772375, Press = 98.2269068057388
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10466.717   -10466.717   -10528.967   -10528.967    240.91713    240.91713    27989.646    27989.646     1456.519     1456.519 
    6000   -10464.945   -10464.945   -10531.174   -10531.174    256.31209    256.31209    27984.671    27984.671    1492.6204    1492.6204 
Loop time of 203.649 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.569 hours/ns, 4.910 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    | 203.14     | 203.14     | 203.14     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095407   | 0.095407   | 0.095407   |   0.0 |  0.05
Output  | 0.00015683 | 0.00015683 | 0.00015683 |   0.0 |  0.00
Modify  | 0.35052    | 0.35052    | 0.35052    |   0.0 |  0.17
Other   |            | 0.05934    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199420.0 ave      199420 max      199420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199420
Ave neighs/atom = 99.710000
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 = 252.913387012395, Press = -27.2417518394636
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10464.945   -10464.945   -10531.174   -10531.174    256.31209    256.31209    27984.671    27984.671    1492.6204    1492.6204 
    7000   -10466.922   -10466.922   -10532.012   -10532.012    251.90783    251.90783    28015.579    28015.579   -233.13108   -233.13108 
Loop time of 204.485 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.423 ns/day, 56.801 hours/ns, 4.890 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    | 203.98     | 203.98     | 203.98     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095461   | 0.095461   | 0.095461   |   0.0 |  0.05
Output  | 0.00015545 | 0.00015545 | 0.00015545 |   0.0 |  0.00
Modify  | 0.35005    | 0.35005    | 0.35005    |   0.0 |  0.17
Other   |            | 0.05891    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199746.0 ave      199746 max      199746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199746
Ave neighs/atom = 99.873000
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 = 253.864335696205, Press = -36.6132241997418
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10466.922   -10466.922   -10532.012   -10532.012    251.90783    251.90783    28015.579    28015.579   -233.13108   -233.13108 
    8000   -10464.972   -10464.972   -10532.807   -10532.807    262.52701    262.52701    28076.321    28076.321   -3411.4896   -3411.4896 
Loop time of 203.548 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.541 hours/ns, 4.913 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    | 203.04     | 203.04     | 203.04     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095674   | 0.095674   | 0.095674   |   0.0 |  0.05
Output  | 0.00015634 | 0.00015634 | 0.00015634 |   0.0 |  0.00
Modify  | 0.35159    | 0.35159    | 0.35159    |   0.0 |  0.17
Other   |            | 0.0588     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199184.0 ave      199184 max      199184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199184
Ave neighs/atom = 99.592000
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 = 254.144012805307, Press = -13.5638027191907
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10464.972   -10464.972   -10532.807   -10532.807    262.52701    262.52701    28076.321    28076.321   -3411.4896   -3411.4896 
    9000   -10465.883   -10465.883   -10532.364   -10532.364    257.28729    257.28729    28037.023    28037.023   -1259.7211   -1259.7211 
Loop time of 203.4 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.500 hours/ns, 4.916 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    | 202.89     | 202.89     | 202.89     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096176   | 0.096176   | 0.096176   |   0.0 |  0.05
Output  | 0.0001955  | 0.0001955  | 0.0001955  |   0.0 |  0.00
Modify  | 0.35107    | 0.35107    | 0.35107    |   0.0 |  0.17
Other   |            | 0.0585     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      198204.0 ave      198204 max      198204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198204
Ave neighs/atom = 99.102000
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 = 253.389892515044, Press = 1.64050340052052
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10465.883   -10465.883   -10532.364   -10532.364    257.28729    257.28729    28037.023    28037.023   -1259.7211   -1259.7211 
   10000   -10467.734   -10467.734   -10531.613   -10531.613    247.21526    247.21526    28010.627    28010.627    227.88149    227.88149 
Loop time of 203.5 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.528 hours/ns, 4.914 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    | 202.99     | 202.99     | 202.99     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095869   | 0.095869   | 0.095869   |   0.0 |  0.05
Output  | 0.00015618 | 0.00015618 | 0.00015618 |   0.0 |  0.00
Modify  | 0.35051    | 0.35051    | 0.35051    |   0.0 |  0.17
Other   |            | 0.05887    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      198814.0 ave      198814 max      198814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198814
Ave neighs/atom = 99.407000
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 = 253.160264117478, Press = 3.02943870727561
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10467.734   -10467.734   -10531.613   -10531.613    247.21526    247.21526    28010.627    28010.627    227.88149    227.88149 
   11000   -10463.281   -10463.281   -10528.948   -10528.948    254.13819    254.13819    28001.598    28001.598    878.33208    878.33208 
Loop time of 203.752 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.598 hours/ns, 4.908 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    | 203.25     | 203.25     | 203.25     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095371   | 0.095371   | 0.095371   |   0.0 |  0.05
Output  | 0.00015453 | 0.00015453 | 0.00015453 |   0.0 |  0.00
Modify  | 0.35084    | 0.35084    | 0.35084    |   0.0 |  0.17
Other   |            | 0.05861    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199202.0 ave      199202 max      199202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199202
Ave neighs/atom = 99.601000
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 = 252.923591886294, Press = 0.342189193241122
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10463.281   -10463.281   -10528.948   -10528.948    254.13819    254.13819    28001.598    28001.598    878.33208    878.33208 
   12000   -10467.648   -10467.648   -10531.525   -10531.525    247.21226    247.21226    27983.185    27983.185    1485.3876    1485.3876 
Loop time of 203.003 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.426 ns/day, 56.390 hours/ns, 4.926 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    | 202.5      | 202.5      | 202.5      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095531   | 0.095531   | 0.095531   |   0.0 |  0.05
Output  | 0.00020014 | 0.00020014 | 0.00020014 |   0.0 |  0.00
Modify  | 0.35059    | 0.35059    | 0.35059    |   0.0 |  0.17
Other   |            | 0.05888    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199008.0 ave      199008 max      199008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199008
Ave neighs/atom = 99.504000
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 = 253.239380827238, Press = -4.12722382830426
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10467.648   -10467.648   -10531.525   -10531.525    247.21226    247.21226    27983.185    27983.185    1485.3876    1485.3876 
   13000   -10462.982   -10462.982   -10532.717   -10532.717    269.88126    269.88126    28020.925    28020.925   -229.35346   -229.35346 
Loop time of 203.356 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.488 hours/ns, 4.917 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    | 202.85     | 202.85     | 202.85     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096269   | 0.096269   | 0.096269   |   0.0 |  0.05
Output  | 0.00019335 | 0.00019335 | 0.00019335 |   0.0 |  0.00
Modify  | 0.35077    | 0.35077    | 0.35077    |   0.0 |  0.17
Other   |            | 0.05853    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199750.0 ave      199750 max      199750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199750
Ave neighs/atom = 99.875000
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 = 253.440488962625, Press = -11.3039460576485
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10462.982   -10462.982   -10532.717   -10532.717    269.88126    269.88126    28020.925    28020.925   -229.35346   -229.35346 
   14000   -10467.981   -10467.981   -10533.549   -10533.549    253.75634    253.75634    28053.008    28053.008   -2296.0111   -2296.0111 
Loop time of 203.961 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.656 hours/ns, 4.903 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    | 203.46     | 203.46     | 203.46     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096197   | 0.096197   | 0.096197   |   0.0 |  0.05
Output  | 0.00015667 | 0.00015667 | 0.00015667 |   0.0 |  0.00
Modify  | 0.35063    | 0.35063    | 0.35063    |   0.0 |  0.17
Other   |            | 0.05852    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199222.0 ave      199222 max      199222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199222
Ave neighs/atom = 99.611000
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 = 253.5156529198, Press = -4.82292863570932
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10467.981   -10467.981   -10533.549   -10533.549    253.75634    253.75634    28053.008    28053.008   -2296.0111   -2296.0111 
   15000    -10465.48    -10465.48   -10532.208   -10532.208     258.2411     258.2411    28040.379    28040.379   -1475.2172   -1475.2172 
Loop time of 203.626 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.563 hours/ns, 4.911 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    | 203.12     | 203.12     | 203.12     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095446   | 0.095446   | 0.095446   |   0.0 |  0.05
Output  | 0.00015951 | 0.00015951 | 0.00015951 |   0.0 |  0.00
Modify  | 0.35215    | 0.35215    | 0.35215    |   0.0 |  0.17
Other   |            | 0.05855    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      198600.0 ave      198600 max      198600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198600
Ave neighs/atom = 99.300000
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 = 253.489350557567, Press = 1.07519022516124
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -10465.48    -10465.48   -10532.208   -10532.208     258.2411     258.2411    28040.379    28040.379   -1475.2172   -1475.2172 
   16000   -10469.372   -10469.372   -10535.362   -10535.362    255.38902    255.38902    28010.842    28010.842   -89.284238   -89.284238 
Loop time of 203.244 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.457 hours/ns, 4.920 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    | 202.74     | 202.74     | 202.74     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095963   | 0.095963   | 0.095963   |   0.0 |  0.05
Output  | 0.00015625 | 0.00015625 | 0.00015625 |   0.0 |  0.00
Modify  | 0.34987    | 0.34987    | 0.34987    |   0.0 |  0.17
Other   |            | 0.05841    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      198778.0 ave      198778 max      198778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198778
Ave neighs/atom = 99.389000
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 = 253.191220110881, Press = 2.36246004702548
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10469.372   -10469.372   -10535.362   -10535.362    255.38902    255.38902    28010.842    28010.842   -89.284238   -89.284238 
   17000   -10465.137   -10465.137   -10531.441   -10531.441    256.60594    256.60594    28004.088    28004.088    397.79538    397.79538 
Loop time of 203.335 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.482 hours/ns, 4.918 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    | 202.83     | 202.83     | 202.83     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095255   | 0.095255   | 0.095255   |   0.0 |  0.05
Output  | 0.0001547  | 0.0001547  | 0.0001547  |   0.0 |  0.00
Modify  | 0.35141    | 0.35141    | 0.35141    |   0.0 |  0.17
Other   |            | 0.05794    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      199520.0 ave      199520 max      199520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199520
Ave neighs/atom = 99.760000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
28013.6605335632

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0