# 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 4.195095829665661*${_u_distance}
variable latticeconst_converted equal 4.195095829665661*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.19509582966566
Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958
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 (41.950958 41.950958 41.950958)
  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 (41.950958 41.950958 41.950958)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na

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

kim interactions Na
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_001
pair_coeff * * Na
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 73828.7742291291    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73828.7742291291*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73828.7742291291 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_329881861557_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 = 13 13 13
  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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2155.3549   -2155.3549   -2225.9344   -2225.9344       273.15       273.15    73828.774    73828.774    1021.1076    1021.1076 
    1000   -2074.1787   -2074.1787   -2143.4228   -2143.4228    267.98155    267.98155     77554.98     77554.98   -422.06482   -422.06482 
Loop time of 99.6529 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.867 ns/day, 27.681 hours/ns, 10.035 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    | 98.983     | 98.983     | 98.983     |   0.0 | 99.33
Neigh   | 0.16751    | 0.16751    | 0.16751    |   0.0 |  0.17
Comm    | 0.083951   | 0.083951   | 0.083951   |   0.0 |  0.08
Output  | 0.00019409 | 0.00019409 | 0.00019409 |   0.0 |  0.00
Modify  | 0.36271    | 0.36271    | 0.36271    |   0.0 |  0.36
Other   |            | 0.05551    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2822.00 ave        2822 max        2822 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:      62800.0 ave       62800 max       62800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62800
Ave neighs/atom = 31.400000
Neighbor list builds = 12
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2074.1787   -2074.1787   -2143.4228   -2143.4228    267.98155    267.98155     77554.98     77554.98   -422.06482   -422.06482 
    2000    -2080.978    -2080.978   -2151.9343   -2151.9343    274.60824    274.60824     76718.68     76718.68    195.94156    195.94156 
Loop time of 98.06 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.881 ns/day, 27.239 hours/ns, 10.198 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    | 97.417     | 97.417     | 97.417     |   0.0 | 99.34
Neigh   | 0.16778    | 0.16778    | 0.16778    |   0.0 |  0.17
Comm    | 0.078229   | 0.078229   | 0.078229   |   0.0 |  0.08
Output  | 0.00018548 | 0.00018548 | 0.00018548 |   0.0 |  0.00
Modify  | 0.34211    | 0.34211    | 0.34211    |   0.0 |  0.35
Other   |            | 0.05433    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2868.00 ave        2868 max        2868 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:      63080.0 ave       63080 max       63080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63080
Ave neighs/atom = 31.540000
Neighbor list builds = 12
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -2080.978    -2080.978   -2151.9343   -2151.9343    274.60824    274.60824     76718.68     76718.68    195.94156    195.94156 
    3000   -2076.6689   -2076.6689   -2148.2563   -2148.2563    277.05058    277.05058    77144.169    77144.169   -112.53201   -112.53201 
Loop time of 95.7509 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.597 hours/ns, 10.444 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    | 95.124     | 95.124     | 95.124     |   0.0 | 99.35
Neigh   | 0.16524    | 0.16524    | 0.16524    |   0.0 |  0.17
Comm    | 0.076068   | 0.076068   | 0.076068   |   0.0 |  0.08
Output  | 0.00018551 | 0.00018551 | 0.00018551 |   0.0 |  0.00
Modify  | 0.33053    | 0.33053    | 0.33053    |   0.0 |  0.35
Other   |            | 0.05442    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2887.00 ave        2887 max        2887 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:      62942.0 ave       62942 max       62942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62942
Ave neighs/atom = 31.471000
Neighbor list builds = 12
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2076.6689   -2076.6689   -2148.2563   -2148.2563    277.05058    277.05058    77144.169    77144.169   -112.53201   -112.53201 
    4000    -2078.915    -2078.915   -2148.0152   -2148.0152    267.42512    267.42512    76890.186    76890.186    224.23061    224.23061 
Loop time of 96.1285 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.702 hours/ns, 10.403 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    | 95.5       | 95.5       | 95.5       |   0.0 | 99.35
Neigh   | 0.1662     | 0.1662     | 0.1662     |   0.0 |  0.17
Comm    | 0.076894   | 0.076894   | 0.076894   |   0.0 |  0.08
Output  | 0.00018396 | 0.00018396 | 0.00018396 |   0.0 |  0.00
Modify  | 0.33178    | 0.33178    | 0.33178    |   0.0 |  0.35
Other   |            | 0.05372    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2887.00 ave        2887 max        2887 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:      62724.0 ave       62724 max       62724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62724
Ave neighs/atom = 31.362000
Neighbor list builds = 12
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -2078.915    -2078.915   -2148.0152   -2148.0152    267.42512    267.42512    76890.186    76890.186    224.23061    224.23061 
    5000   -2076.7824   -2076.7824   -2147.3697   -2147.3697    273.18013    273.18013    77113.272    77113.272    6.7242168    6.7242168 
Loop time of 96.6958 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.860 hours/ns, 10.342 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    | 96.059     | 96.059     | 96.059     |   0.0 | 99.34
Neigh   | 0.16723    | 0.16723    | 0.16723    |   0.0 |  0.17
Comm    | 0.076736   | 0.076736   | 0.076736   |   0.0 |  0.08
Output  | 0.00019049 | 0.00019049 | 0.00019049 |   0.0 |  0.00
Modify  | 0.33749    | 0.33749    | 0.33749    |   0.0 |  0.35
Other   |            | 0.05466    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2867.00 ave        2867 max        2867 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:      62970.0 ave       62970 max       62970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62970
Ave neighs/atom = 31.485000
Neighbor list builds = 12
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 = 276.683309750669, Press = -5.72509100080586
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2076.7824   -2076.7824   -2147.3697   -2147.3697    273.18013    273.18013    77113.272    77113.272    6.7242168    6.7242168 
    6000   -2078.6944   -2078.6944   -2151.1608   -2151.1608    280.45221    280.45221    76843.264    76843.264    8.2382073    8.2382073 
Loop time of 95.8494 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.625 hours/ns, 10.433 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    | 95.205     | 95.205     | 95.205     |   0.0 | 99.33
Neigh   | 0.16587    | 0.16587    | 0.16587    |   0.0 |  0.17
Comm    | 0.076576   | 0.076576   | 0.076576   |   0.0 |  0.08
Output  | 0.00015223 | 0.00015223 | 0.00015223 |   0.0 |  0.00
Modify  | 0.34715    | 0.34715    | 0.34715    |   0.0 |  0.36
Other   |            | 0.05469    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2904.00 ave        2904 max        2904 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:      62650.0 ave       62650 max       62650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62650
Ave neighs/atom = 31.325000
Neighbor list builds = 12
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 = 272.948721571309, Press = -15.1902492882053
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -2078.6944   -2078.6944   -2151.1608   -2151.1608    280.45221    280.45221    76843.264    76843.264    8.2382073    8.2382073 
    7000    -2079.383    -2079.383   -2149.1945   -2149.1945    270.17754    270.17754    77484.938    77484.938   -568.95562   -568.95562 
Loop time of 96.302 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.751 hours/ns, 10.384 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    | 95.641     | 95.641     | 95.641     |   0.0 | 99.31
Neigh   | 0.17941    | 0.17941    | 0.17941    |   0.0 |  0.19
Comm    | 0.078641   | 0.078641   | 0.078641   |   0.0 |  0.08
Output  | 0.00015514 | 0.00015514 | 0.00015514 |   0.0 |  0.00
Modify  | 0.34897    | 0.34897    | 0.34897    |   0.0 |  0.36
Other   |            | 0.05341    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2856.00 ave        2856 max        2856 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:      62004.0 ave       62004 max       62004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62004
Ave neighs/atom = 31.002000
Neighbor list builds = 13
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 = 273.218373409498, Press = 6.47092054155548
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -2079.383    -2079.383   -2149.1945   -2149.1945    270.17754    270.17754    77484.938    77484.938   -568.95562   -568.95562 
    8000   -2079.8946   -2079.8946   -2149.5246   -2149.5246    269.47539    269.47539    76746.768    76746.768    314.64084    314.64084 
Loop time of 96.5266 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.813 hours/ns, 10.360 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    | 95.862     | 95.862     | 95.862     |   0.0 | 99.31
Neigh   | 0.18085    | 0.18085    | 0.18085    |   0.0 |  0.19
Comm    | 0.079856   | 0.079856   | 0.079856   |   0.0 |  0.08
Output  | 0.00015629 | 0.00015629 | 0.00015629 |   0.0 |  0.00
Modify  | 0.35082    | 0.35082    | 0.35082    |   0.0 |  0.36
Other   |            | 0.05267    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2885.00 ave        2885 max        2885 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:      62870.0 ave       62870 max       62870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62870
Ave neighs/atom = 31.435000
Neighbor list builds = 13
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 = 272.892526960315, Press = -2.42948085460505
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2079.8946   -2079.8946   -2149.5246   -2149.5246    269.47539    269.47539    76746.768    76746.768    314.64084    314.64084 
    9000   -2076.3648   -2076.3648   -2147.3904   -2147.3904    274.87619    274.87619    77095.503    77095.503    20.639843    20.639843 
Loop time of 97.0366 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.955 hours/ns, 10.305 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    | 96.387     | 96.387     | 96.387     |   0.0 | 99.33
Neigh   | 0.16693    | 0.16693    | 0.16693    |   0.0 |  0.17
Comm    | 0.078477   | 0.078477   | 0.078477   |   0.0 |  0.08
Output  | 0.00018986 | 0.00018986 | 0.00018986 |   0.0 |  0.00
Modify  | 0.35145    | 0.35145    | 0.35145    |   0.0 |  0.36
Other   |            | 0.05275    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2874.00 ave        2874 max        2874 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:      62686.0 ave       62686 max       62686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62686
Ave neighs/atom = 31.343000
Neighbor list builds = 12
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 = 273.383249716682, Press = -1.63303691114646
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2076.3648   -2076.3648   -2147.3904   -2147.3904    274.87619    274.87619    77095.503    77095.503    20.639843    20.639843 
   10000   -2080.0338   -2080.0338   -2149.3966   -2149.3966    268.44125    268.44125    77039.279    77039.279   -75.320633   -75.320633 
Loop time of 96.882 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.912 hours/ns, 10.322 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    | 96.231     | 96.231     | 96.231     |   0.0 | 99.33
Neigh   | 0.16752    | 0.16752    | 0.16752    |   0.0 |  0.17
Comm    | 0.078974   | 0.078974   | 0.078974   |   0.0 |  0.08
Output  | 0.0001918  | 0.0001918  | 0.0001918  |   0.0 |  0.00
Modify  | 0.35179    | 0.35179    | 0.35179    |   0.0 |  0.36
Other   |            | 0.05251    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2879.00 ave        2879 max        2879 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:      62646.0 ave       62646 max       62646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62646
Ave neighs/atom = 31.323000
Neighbor list builds = 12
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 = 273.416415847932, Press = -0.680677338318861
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2080.0338   -2080.0338   -2149.3966   -2149.3966    268.44125    268.44125    77039.279    77039.279   -75.320633   -75.320633 
   11000   -2076.9222   -2076.9222    -2150.019    -2150.019     282.8922     282.8922    76999.812    76999.812     158.8649     158.8649 
Loop time of 96.9805 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.939 hours/ns, 10.311 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    | 96.331     | 96.331     | 96.331     |   0.0 | 99.33
Neigh   | 0.16678    | 0.16678    | 0.16678    |   0.0 |  0.17
Comm    | 0.078706   | 0.078706   | 0.078706   |   0.0 |  0.08
Output  | 0.00015712 | 0.00015712 | 0.00015712 |   0.0 |  0.00
Modify  | 0.35103    | 0.35103    | 0.35103    |   0.0 |  0.36
Other   |            | 0.05244    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2859.00 ave        2859 max        2859 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:      62788.0 ave       62788 max       62788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62788
Ave neighs/atom = 31.394000
Neighbor list builds = 12
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 = 273.149770092707, Press = 0.237647404746801
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2076.9222   -2076.9222    -2150.019    -2150.019     282.8922     282.8922    76999.812    76999.812     158.8649     158.8649 
   12000   -2076.8589   -2076.8589   -2148.7796   -2148.7796    278.34073    278.34073    77023.937    77023.937    4.7264193    4.7264193 
Loop time of 97.0598 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.961 hours/ns, 10.303 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    | 96.396     | 96.396     | 96.396     |   0.0 | 99.32
Neigh   | 0.18077    | 0.18077    | 0.18077    |   0.0 |  0.19
Comm    | 0.079139   | 0.079139   | 0.079139   |   0.0 |  0.08
Output  | 0.0001978  | 0.0001978  | 0.0001978  |   0.0 |  0.00
Modify  | 0.35131    | 0.35131    | 0.35131    |   0.0 |  0.36
Other   |            | 0.05269    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2890.00 ave        2890 max        2890 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:      62458.0 ave       62458 max       62458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62458
Ave neighs/atom = 31.229000
Neighbor list builds = 13
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 = 273.303843213642, Press = -4.21238304519091
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2076.8589   -2076.8589   -2148.7796   -2148.7796    278.34073    278.34073    77023.937    77023.937    4.7264193    4.7264193 
   13000   -2081.5694   -2081.5694   -2151.3119   -2151.3119    269.91095    269.91095    77008.232    77008.232   -169.74032   -169.74032 
Loop time of 97.0952 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.971 hours/ns, 10.299 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    | 96.445     | 96.445     | 96.445     |   0.0 | 99.33
Neigh   | 0.16684    | 0.16684    | 0.16684    |   0.0 |  0.17
Comm    | 0.079044   | 0.079044   | 0.079044   |   0.0 |  0.08
Output  | 0.0001558  | 0.0001558  | 0.0001558  |   0.0 |  0.00
Modify  | 0.35135    | 0.35135    | 0.35135    |   0.0 |  0.36
Other   |            | 0.05263    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2889.00 ave        2889 max        2889 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:      62714.0 ave       62714 max       62714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62714
Ave neighs/atom = 31.357000
Neighbor list builds = 12
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 = 273.302185508606, Press = 0.925092076398832
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2081.5694   -2081.5694   -2151.3119   -2151.3119    269.91095    269.91095    77008.232    77008.232   -169.74032   -169.74032 
   14000   -2078.0256   -2078.0256   -2147.7101   -2147.7101     269.6864     269.6864    77040.783    77040.783    57.579166    57.579166 
Loop time of 95.9814 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.662 hours/ns, 10.419 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    | 95.351     | 95.351     | 95.351     |   0.0 | 99.34
Neigh   | 0.15177    | 0.15177    | 0.15177    |   0.0 |  0.16
Comm    | 0.076842   | 0.076842   | 0.076842   |   0.0 |  0.08
Output  | 0.00015485 | 0.00015485 | 0.00015485 |   0.0 |  0.00
Modify  | 0.34748    | 0.34748    | 0.34748    |   0.0 |  0.36
Other   |            | 0.05383    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2884.00 ave        2884 max        2884 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:      62532.0 ave       62532 max       62532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62532
Ave neighs/atom = 31.266000
Neighbor list builds = 11
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 = 273.278690567141, Press = -0.956360852936117
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2078.0256   -2078.0256   -2147.7101   -2147.7101     269.6864     269.6864    77040.783    77040.783    57.579166    57.579166 
   15000   -2080.6786   -2080.6786   -2150.7439   -2150.7439    271.15983    271.15983    77048.559    77048.559   -109.11796   -109.11796 
Loop time of 95.7638 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.601 hours/ns, 10.442 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    | 95.121     | 95.121     | 95.121     |   0.0 | 99.33
Neigh   | 0.16496    | 0.16496    | 0.16496    |   0.0 |  0.17
Comm    | 0.076787   | 0.076787   | 0.076787   |   0.0 |  0.08
Output  | 0.00048141 | 0.00048141 | 0.00048141 |   0.0 |  0.00
Modify  | 0.34661    | 0.34661    | 0.34661    |   0.0 |  0.36
Other   |            | 0.05395    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2843.00 ave        2843 max        2843 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:      63028.0 ave       63028 max       63028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63028
Ave neighs/atom = 31.514000
Neighbor list builds = 12
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 = 273.267925027396, Press = 0.992879845715477
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2080.6786   -2080.6786   -2150.7439   -2150.7439    271.15983    271.15983    77048.559    77048.559   -109.11796   -109.11796 
   16000   -2078.5651   -2078.5651   -2148.3521   -2148.3521     270.0828     270.0828     76790.16     76790.16    234.07768    234.07768 
Loop time of 95.7523 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.598 hours/ns, 10.444 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    | 95.097     | 95.097     | 95.097     |   0.0 | 99.32
Neigh   | 0.17888    | 0.17888    | 0.17888    |   0.0 |  0.19
Comm    | 0.076293   | 0.076293   | 0.076293   |   0.0 |  0.08
Output  | 0.00015395 | 0.00015395 | 0.00015395 |   0.0 |  0.00
Modify  | 0.34654    | 0.34654    | 0.34654    |   0.0 |  0.36
Other   |            | 0.05391    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2875.00 ave        2875 max        2875 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:      62664.0 ave       62664 max       62664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62664
Ave neighs/atom = 31.332000
Neighbor list builds = 13
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 = 273.194363695821, Press = -3.00469454431481
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -2078.5651   -2078.5651   -2148.3521   -2148.3521     270.0828     270.0828     76790.16     76790.16    234.07768    234.07768 
   17000   -2081.4031   -2081.4031   -2150.2847   -2150.2847    266.57878    266.57878    77147.585    77147.585   -297.65459   -297.65459 
Loop time of 95.5817 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.550 hours/ns, 10.462 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    | 94.925     | 94.925     | 94.925     |   0.0 | 99.31
Neigh   | 0.17892    | 0.17892    | 0.17892    |   0.0 |  0.19
Comm    | 0.076518   | 0.076518   | 0.076518   |   0.0 |  0.08
Output  | 0.00015506 | 0.00015506 | 0.00015506 |   0.0 |  0.00
Modify  | 0.3469     | 0.3469     | 0.3469     |   0.0 |  0.36
Other   |            | 0.05374    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2898.00 ave        2898 max        2898 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:      62748.0 ave       62748 max       62748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62748
Ave neighs/atom = 31.374000
Neighbor list builds = 13
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 = 273.211466821545, Press = 1.57985875520338
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 = 13 13 13
  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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2081.4031   -2081.4031   -2150.2847   -2150.2847    266.57878    266.57878    77147.585    77147.585   -297.65459   -297.65459 
   18000   -2080.6264   -2080.6264   -2149.4304   -2149.4304    266.27866    266.27866    76795.829    76795.829    142.58863    142.58863 
Loop time of 95.6814 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.578 hours/ns, 10.451 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    | 95.039     | 95.039     | 95.039     |   0.0 | 99.33
Neigh   | 0.1649     | 0.1649     | 0.1649     |   0.0 |  0.17
Comm    | 0.076548   | 0.076548   | 0.076548   |   0.0 |  0.08
Output  | 0.00015306 | 0.00015306 | 0.00015306 |   0.0 |  0.00
Modify  | 0.34674    | 0.34674    | 0.34674    |   0.0 |  0.36
Other   |            | 0.05368    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2881.00 ave        2881 max        2881 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:      62386.0 ave       62386 max       62386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62386
Ave neighs/atom = 31.193000
Neighbor list builds = 12
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 = 273.285838541023, Press = -0.208355842919727
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -2080.6264   -2080.6264   -2149.4304   -2149.4304    266.27866    266.27866    76795.829    76795.829    142.58863    142.58863 
   19000   -2077.6168   -2077.6168   -2147.8337   -2147.8337    271.74673    271.74673    76994.327    76994.327    156.28315    156.28315 
Loop time of 95.7171 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.588 hours/ns, 10.447 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    | 95.075     | 95.075     | 95.075     |   0.0 | 99.33
Neigh   | 0.16485    | 0.16485    | 0.16485    |   0.0 |  0.17
Comm    | 0.0764     | 0.0764     | 0.0764     |   0.0 |  0.08
Output  | 0.00015378 | 0.00015378 | 0.00015378 |   0.0 |  0.00
Modify  | 0.34664    | 0.34664    | 0.34664    |   0.0 |  0.36
Other   |            | 0.05417    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2858.00 ave        2858 max        2858 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:      62636.0 ave       62636 max       62636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62636
Ave neighs/atom = 31.318000
Neighbor list builds = 12
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 = 273.374242448838, Press = -0.971834152779507
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -2077.6168   -2077.6168   -2147.8337   -2147.8337    271.74673    271.74673    76994.327    76994.327    156.28315    156.28315 
   20000   -2078.2838   -2078.2838   -2149.3328   -2149.3328    274.96697    274.96697    76854.677    76854.677    73.991926    73.991926 
Loop time of 95.6169 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.560 hours/ns, 10.458 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    | 94.975     | 94.975     | 94.975     |   0.0 | 99.33
Neigh   | 0.1651     | 0.1651     | 0.1651     |   0.0 |  0.17
Comm    | 0.07588    | 0.07588    | 0.07588    |   0.0 |  0.08
Output  | 0.00017997 | 0.00017997 | 0.00017997 |   0.0 |  0.00
Modify  | 0.34693    | 0.34693    | 0.34693    |   0.0 |  0.36
Other   |            | 0.05381    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2886.00 ave        2886 max        2886 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:      62912.0 ave       62912 max       62912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62912
Ave neighs/atom = 31.456000
Neighbor list builds = 12
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 = 273.493781749132, Press = 0.629759518205366
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -2078.2838   -2078.2838   -2149.3328   -2149.3328    274.96697    274.96697    76854.677    76854.677    73.991926    73.991926 
   21000   -2076.3671   -2076.3671   -2146.4656   -2146.4656    271.28842    271.28842    77402.048    77402.048   -465.45983   -465.45983 
Loop time of 95.6404 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.567 hours/ns, 10.456 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    | 94.998     | 94.998     | 94.998     |   0.0 | 99.33
Neigh   | 0.16523    | 0.16523    | 0.16523    |   0.0 |  0.17
Comm    | 0.076508   | 0.076508   | 0.076508   |   0.0 |  0.08
Output  | 0.00015338 | 0.00015338 | 0.00015338 |   0.0 |  0.00
Modify  | 0.34625    | 0.34625    | 0.34625    |   0.0 |  0.36
Other   |            | 0.05414    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2875.00 ave        2875 max        2875 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:      62114.0 ave       62114 max       62114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62114
Ave neighs/atom = 31.057000
Neighbor list builds = 12
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 = 273.472420336724, Press = -1.42921140074478
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -2076.3671   -2076.3671   -2146.4656   -2146.4656    271.28842    271.28842    77402.048    77402.048   -465.45983   -465.45983 
   22000   -2077.5389   -2077.5389   -2149.9306   -2149.9306    280.16332    280.16332    76631.341    76631.341    294.92686    294.92686 
Loop time of 95.8659 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.629 hours/ns, 10.431 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    | 95.21      | 95.21      | 95.21      |   0.0 | 99.32
Neigh   | 0.17931    | 0.17931    | 0.17931    |   0.0 |  0.19
Comm    | 0.07594    | 0.07594    | 0.07594    |   0.0 |  0.08
Output  | 0.00015383 | 0.00015383 | 0.00015383 |   0.0 |  0.00
Modify  | 0.34643    | 0.34643    | 0.34643    |   0.0 |  0.36
Other   |            | 0.05386    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2846.00 ave        2846 max        2846 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:      63446.0 ave       63446 max       63446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63446
Ave neighs/atom = 31.723000
Neighbor list builds = 13
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 = 273.516497772522, Press = 1.39729287483308
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -2077.5389   -2077.5389   -2149.9306   -2149.9306    280.16332    280.16332    76631.341    76631.341    294.92686    294.92686 
   23000    -2080.109    -2080.109   -2150.6489   -2150.6489    272.99667    272.99667    77042.175    77042.175   -113.27842   -113.27842 
Loop time of 95.7774 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.605 hours/ns, 10.441 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    | 95.122     | 95.122     | 95.122     |   0.0 | 99.32
Neigh   | 0.17875    | 0.17875    | 0.17875    |   0.0 |  0.19
Comm    | 0.076585   | 0.076585   | 0.076585   |   0.0 |  0.08
Output  | 0.00015395 | 0.00015395 | 0.00015395 |   0.0 |  0.00
Modify  | 0.34649    | 0.34649    | 0.34649    |   0.0 |  0.36
Other   |            | 0.05391    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2866.00 ave        2866 max        2866 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:      62662.0 ave       62662 max       62662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62662
Ave neighs/atom = 31.331000
Neighbor list builds = 13
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 = 273.439313873598, Press = -0.637784447924352
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -2080.109    -2080.109   -2150.6489   -2150.6489    272.99667    272.99667    77042.175    77042.175   -113.27842   -113.27842 
   24000   -2079.0422   -2079.0422   -2150.4099   -2150.4099    276.20019    276.20019    76846.046    76846.046    57.666121    57.666121 
Loop time of 95.57 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.547 hours/ns, 10.464 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    | 94.928     | 94.928     | 94.928     |   0.0 | 99.33
Neigh   | 0.16539    | 0.16539    | 0.16539    |   0.0 |  0.17
Comm    | 0.076768   | 0.076768   | 0.076768   |   0.0 |  0.08
Output  | 0.00015267 | 0.00015267 | 0.00015267 |   0.0 |  0.00
Modify  | 0.3461     | 0.3461     | 0.3461     |   0.0 |  0.36
Other   |            | 0.05391    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2898.00 ave        2898 max        2898 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:      62968.0 ave       62968 max       62968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62968
Ave neighs/atom = 31.484000
Neighbor list builds = 12
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 = 273.287027204174, Press = 0.39702554454954
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -2079.0422   -2079.0422   -2150.4099   -2150.4099    276.20019    276.20019    76846.046    76846.046    57.666121    57.666121 
   25000   -2080.2841   -2080.2841   -2150.8042   -2150.8042    272.91998    272.91998    76792.463    76792.463    176.18203    176.18203 
Loop time of 95.6716 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.575 hours/ns, 10.452 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    | 95.03      | 95.03      | 95.03      |   0.0 | 99.33
Neigh   | 0.16519    | 0.16519    | 0.16519    |   0.0 |  0.17
Comm    | 0.076129   | 0.076129   | 0.076129   |   0.0 |  0.08
Output  | 0.00015309 | 0.00015309 | 0.00015309 |   0.0 |  0.00
Modify  | 0.34643    | 0.34643    | 0.34643    |   0.0 |  0.36
Other   |            | 0.05398    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2856.00 ave        2856 max        2856 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:      62804.0 ave       62804 max       62804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62804
Ave neighs/atom = 31.402000
Neighbor list builds = 12
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 = 273.266208619673, Press = -0.403672906306709
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -2080.2841   -2080.2841   -2150.8042   -2150.8042    272.91998    272.91998    76792.463    76792.463    176.18203    176.18203 
   26000   -2080.7808   -2080.7808    -2149.217    -2149.217    264.85508    264.85508    77377.022    77377.022   -496.07503   -496.07503 
Loop time of 95.8045 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.612 hours/ns, 10.438 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    | 95.161     | 95.161     | 95.161     |   0.0 | 99.33
Neigh   | 0.16523    | 0.16523    | 0.16523    |   0.0 |  0.17
Comm    | 0.076694   | 0.076694   | 0.076694   |   0.0 |  0.08
Output  | 0.00015345 | 0.00015345 | 0.00015345 |   0.0 |  0.00
Modify  | 0.34748    | 0.34748    | 0.34748    |   0.0 |  0.36
Other   |            | 0.05396    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2882.00 ave        2882 max        2882 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:      62564.0 ave       62564 max       62564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62564
Ave neighs/atom = 31.282000
Neighbor list builds = 12
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 = 273.263502544424, Press = -0.463530808595147
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -2080.7808   -2080.7808    -2149.217    -2149.217    264.85508    264.85508    77377.022    77377.022   -496.07503   -496.07503 
   27000   -2081.9273   -2081.9273   -2152.2259   -2152.2259    272.06273    272.06273    76620.375    76620.375    318.09126    318.09126 
Loop time of 95.7728 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.604 hours/ns, 10.441 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    | 95.116     | 95.116     | 95.116     |   0.0 | 99.31
Neigh   | 0.17898    | 0.17898    | 0.17898    |   0.0 |  0.19
Comm    | 0.076513   | 0.076513   | 0.076513   |   0.0 |  0.08
Output  | 0.00019152 | 0.00019152 | 0.00019152 |   0.0 |  0.00
Modify  | 0.34702    | 0.34702    | 0.34702    |   0.0 |  0.36
Other   |            | 0.05416    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2860.00 ave        2860 max        2860 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:      63124.0 ave       63124 max       63124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63124
Ave neighs/atom = 31.562000
Neighbor list builds = 13
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 = 273.208252775684, Press = 0.391051430940021
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -2081.9273   -2081.9273   -2152.2259   -2152.2259    272.06273    272.06273    76620.375    76620.375    318.09126    318.09126 
   28000   -2077.5632   -2077.5632   -2145.9938   -2145.9938    264.83371    264.83371    77193.491    77193.491   -169.48238   -169.48238 
Loop time of 95.8129 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.615 hours/ns, 10.437 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    | 95.17      | 95.17      | 95.17      |   0.0 | 99.33
Neigh   | 0.16533    | 0.16533    | 0.16533    |   0.0 |  0.17
Comm    | 0.076647   | 0.076647   | 0.076647   |   0.0 |  0.08
Output  | 0.00018874 | 0.00018874 | 0.00018874 |   0.0 |  0.00
Modify  | 0.34698    | 0.34698    | 0.34698    |   0.0 |  0.36
Other   |            | 0.05422    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2865.00 ave        2865 max        2865 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:      62552.0 ave       62552 max       62552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62552
Ave neighs/atom = 31.276000
Neighbor list builds = 12
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 = 273.124956490873, Press = -0.516144935115752
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -2077.5632   -2077.5632   -2145.9938   -2145.9938    264.83371    264.83371    77193.491    77193.491   -169.48238   -169.48238 
   29000   -2080.3048   -2080.3048    -2150.713    -2150.713    272.48688    272.48688     76849.62     76849.62   -110.75585   -110.75585 
Loop time of 95.9353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.649 hours/ns, 10.424 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    | 95.277     | 95.277     | 95.277     |   0.0 | 99.31
Neigh   | 0.17876    | 0.17876    | 0.17876    |   0.0 |  0.19
Comm    | 0.077136   | 0.077136   | 0.077136   |   0.0 |  0.08
Output  | 0.00015424 | 0.00015424 | 0.00015424 |   0.0 |  0.00
Modify  | 0.348      | 0.348      | 0.348      |   0.0 |  0.36
Other   |            | 0.05382    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2892.00 ave        2892 max        2892 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:      62892.0 ave       62892 max       62892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62892
Ave neighs/atom = 31.446000
Neighbor list builds = 13
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 = 273.143736404257, Press = 0.397940810633949
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 = 13 13 13
  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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -2080.3048   -2080.3048    -2150.713    -2150.713    272.48688    272.48688     76849.62     76849.62   -110.75585   -110.75585 
   30000   -2078.9125   -2078.9125   -2150.5347   -2150.5347     277.1854     277.1854    77074.954    77074.954   -185.38761   -185.38761 
Loop time of 95.8072 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.613 hours/ns, 10.438 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    | 95.164     | 95.164     | 95.164     |   0.0 | 99.33
Neigh   | 0.16538    | 0.16538    | 0.16538    |   0.0 |  0.17
Comm    | 0.076759   | 0.076759   | 0.076759   |   0.0 |  0.08
Output  | 0.00015333 | 0.00015333 | 0.00015333 |   0.0 |  0.00
Modify  | 0.34674    | 0.34674    | 0.34674    |   0.0 |  0.36
Other   |            | 0.05413    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2870.00 ave        2870 max        2870 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:      62546.0 ave       62546 max       62546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62546
Ave neighs/atom = 31.273000
Neighbor list builds = 12
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
76988.3323577401

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0