# 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 4.068500626087188*${_u_distance}
variable latticeconst_converted equal 4.068500626087188*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06850062608719
Lattice spacing in x,y,z = 4.0685006 4.0685006 4.0685006
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 (40.685006 40.685006 40.685006)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.685006 40.685006 40.685006)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au

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

kim interactions Au
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_NormanStarikovStegailov_2012_Au__MO_592431957881_000
pair_coeff * * Au
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67344.6595094155    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67344.6595094155/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67344.6595094155/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67344.6595094155/(1*1*${_u_distance})
variable      V0_metal equal 67344.6595094155/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67344.6595094155*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67344.6595094155 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_592431957881_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17056.257   -17056.257   -17197.451   -17197.451       273.15       273.15     67344.66     67344.66    2239.4441    2239.4441 
    1000   -16892.155   -16892.155   -17040.268   -17040.268    286.53443    286.53443    68233.662    68233.662    -2379.437    -2379.437 
Loop time of 37.3667 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.312 ns/day, 10.380 hours/ns, 26.762 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    | 36.384     | 36.384     | 36.384     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16195    | 0.16195    | 0.16195    |   0.0 |  0.43
Output  | 0.00022608 | 0.00022608 | 0.00022608 |   0.0 |  0.00
Modify  | 0.71865    | 0.71865    | 0.71865    |   0.0 |  1.92
Other   |            | 0.102      |            |       |  0.27

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16892.155   -16892.155   -17040.268   -17040.268    286.53443    286.53443    68233.662    68233.662    -2379.437    -2379.437 
    2000   -16911.464   -16911.464   -17046.211   -17046.211    260.67745    260.67745     68051.07     68051.07    1518.5397    1518.5397 
Loop time of 43.0397 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.007 ns/day, 11.955 hours/ns, 23.234 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.961     | 41.961     | 41.961     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16729    | 0.16729    | 0.16729    |   0.0 |  0.39
Output  | 0.00026896 | 0.00026896 | 0.00026896 |   0.0 |  0.00
Modify  | 0.80353    | 0.80353    | 0.80353    |   0.0 |  1.87
Other   |            | 0.1079     |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      410512.0 ave      410512 max      410512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410512
Ave neighs/atom = 102.62800
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16911.464   -16911.464   -17046.211   -17046.211    260.67745    260.67745     68051.07     68051.07    1518.5397    1518.5397 
    3000   -16904.467   -16904.467   -17049.897   -17049.897     281.3439     281.3439    68045.278    68045.278    1348.2312    1348.2312 
Loop time of 38.6648 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.235 ns/day, 10.740 hours/ns, 25.863 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    | 37.765     | 37.765     | 37.765     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14326    | 0.14326    | 0.14326    |   0.0 |  0.37
Output  | 0.00021366 | 0.00021366 | 0.00021366 |   0.0 |  0.00
Modify  | 0.65574    | 0.65574    | 0.65574    |   0.0 |  1.70
Other   |            | 0.1008     |            |       |  0.26

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      414158.0 ave      414158 max      414158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414158
Ave neighs/atom = 103.53950
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16904.467   -16904.467   -17049.897   -17049.897     281.3439     281.3439    68045.278    68045.278    1348.2312    1348.2312 
    4000   -16902.125   -16902.125   -17047.429   -17047.429    281.10111    281.10111    68067.611    68067.611    1069.8783    1069.8783 
Loop time of 38.1806 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.263 ns/day, 10.606 hours/ns, 26.191 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    | 37.298     | 37.298     | 37.298     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1404     | 0.1404     | 0.1404     |   0.0 |  0.37
Output  | 0.0002156  | 0.0002156  | 0.0002156  |   0.0 |  0.00
Modify  | 0.64215    | 0.64215    | 0.64215    |   0.0 |  1.68
Other   |            | 0.09997    |            |       |  0.26

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      413502.0 ave      413502 max      413502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413502
Ave neighs/atom = 103.37550
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16902.125   -16902.125   -17047.429   -17047.429    281.10111    281.10111    68067.611    68067.611    1069.8783    1069.8783 
    5000   -16906.529   -16906.529   -17047.115   -17047.115    271.97372    271.97372    68123.817    68123.817   -482.28665   -482.28665 
Loop time of 43.1596 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.002 ns/day, 11.989 hours/ns, 23.170 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.099     | 42.099     | 42.099     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16476    | 0.16476    | 0.16476    |   0.0 |  0.38
Output  | 0.0002339  | 0.0002339  | 0.0002339  |   0.0 |  0.00
Modify  | 0.79145    | 0.79145    | 0.79145    |   0.0 |  1.83
Other   |            | 0.1045     |            |       |  0.24

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      413244.0 ave      413244 max      413244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413244
Ave neighs/atom = 103.31100
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 = 274.691251497357, Press = 218.760169536009
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16906.529   -16906.529   -17047.115   -17047.115    271.97372    271.97372    68123.817    68123.817   -482.28665   -482.28665 
    6000    -16904.01    -16904.01   -17045.259   -17045.259    273.25565    273.25565    68128.614    68128.614   -214.95872   -214.95872 
Loop time of 39.0213 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.214 ns/day, 10.839 hours/ns, 25.627 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    | 38.097     | 38.097     | 38.097     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14842    | 0.14842    | 0.14842    |   0.0 |  0.38
Output  | 0.00021964 | 0.00021964 | 0.00021964 |   0.0 |  0.00
Modify  | 0.67988    | 0.67988    | 0.67988    |   0.0 |  1.74
Other   |            | 0.09616    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      411964.0 ave      411964 max      411964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411964
Ave neighs/atom = 102.99100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.978225758582, Press = 14.652735550469
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -16904.01    -16904.01   -17045.259   -17045.259    273.25565    273.25565    68128.614    68128.614   -214.95872   -214.95872 
    7000   -16907.806   -16907.806   -17047.039   -17047.039    269.35675    269.35675    68077.377    68077.377    729.90113    729.90113 
Loop time of 38.6512 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.235 ns/day, 10.736 hours/ns, 25.872 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    | 37.742     | 37.742     | 37.742     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14566    | 0.14566    | 0.14566    |   0.0 |  0.38
Output  | 0.00017902 | 0.00017902 | 0.00017902 |   0.0 |  0.00
Modify  | 0.66783    | 0.66783    | 0.66783    |   0.0 |  1.73
Other   |            | 0.09563    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      412004.0 ave      412004 max      412004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412004
Ave neighs/atom = 103.00100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.16200894495, Press = -1.09755799104765
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16907.806   -16907.806   -17047.039   -17047.039    269.35675    269.35675    68077.377    68077.377    729.90113    729.90113 
    8000   -16903.003   -16903.003   -17048.359   -17048.359    281.20151    281.20151    68150.029    68150.029   -1261.8856   -1261.8856 
Loop time of 38.6164 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.237 ns/day, 10.727 hours/ns, 25.896 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    | 37.707     | 37.707     | 37.707     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14542    | 0.14542    | 0.14542    |   0.0 |  0.38
Output  | 0.00018228 | 0.00018228 | 0.00018228 |   0.0 |  0.00
Modify  | 0.6677     | 0.6677     | 0.6677     |   0.0 |  1.73
Other   |            | 0.09611    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      413140.0 ave      413140 max      413140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413140
Ave neighs/atom = 103.28500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.068079485699, Press = 1.89136640057046
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16903.003   -16903.003   -17048.359   -17048.359    281.20151    281.20151    68150.029    68150.029   -1261.8856   -1261.8856 
    9000   -16908.346   -16908.346   -17049.297   -17049.297     272.6799     272.6799    68184.166    68184.166   -2336.7085   -2336.7085 
Loop time of 38.6657 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.235 ns/day, 10.740 hours/ns, 25.863 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    | 37.755     | 37.755     | 37.755     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14654    | 0.14654    | 0.14654    |   0.0 |  0.38
Output  | 0.00017906 | 0.00017906 | 0.00017906 |   0.0 |  0.00
Modify  | 0.6683     | 0.6683     | 0.6683     |   0.0 |  1.73
Other   |            | 0.09519    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      411382.0 ave      411382 max      411382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411382
Ave neighs/atom = 102.84550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.98819423975, Press = -1.07047574010923
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16908.346   -16908.346   -17049.297   -17049.297     272.6799     272.6799    68184.166    68184.166   -2336.7085   -2336.7085 
   10000   -16904.176   -16904.176   -17045.388   -17045.388    273.18497    273.18497    68100.724    68100.724    472.50964    472.50964 
Loop time of 38.6235 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.237 ns/day, 10.729 hours/ns, 25.891 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    | 37.711     | 37.711     | 37.711     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14823    | 0.14823    | 0.14823    |   0.0 |  0.38
Output  | 0.0002236  | 0.0002236  | 0.0002236  |   0.0 |  0.00
Modify  | 0.66888    | 0.66888    | 0.66888    |   0.0 |  1.73
Other   |            | 0.09564    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      410448.0 ave      410448 max      410448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410448
Ave neighs/atom = 102.61200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.887259960544, Press = -2.34710625077947
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16904.176   -16904.176   -17045.388   -17045.388    273.18497    273.18497    68100.724    68100.724    472.50964    472.50964 
   11000   -16905.329   -16905.329   -17045.469   -17045.469    271.11019    271.11019    68064.412    68064.412    1349.8289    1349.8289 
Loop time of 38.7393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.230 ns/day, 10.761 hours/ns, 25.814 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    | 37.829     | 37.829     | 37.829     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14687    | 0.14687    | 0.14687    |   0.0 |  0.38
Output  | 0.00018088 | 0.00018088 | 0.00018088 |   0.0 |  0.00
Modify  | 0.66799    | 0.66799    | 0.66799    |   0.0 |  1.72
Other   |            | 0.09559    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      413260.0 ave      413260 max      413260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413260
Ave neighs/atom = 103.31500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.121014282172, Press = -1.06373205482833
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16905.329   -16905.329   -17045.469   -17045.469    271.11019    271.11019    68064.412    68064.412    1349.8289    1349.8289 
   12000   -16908.147   -16908.147   -17045.608   -17045.608    265.92694    265.92694     68173.98     68173.98   -1669.4007   -1669.4007 
Loop time of 38.6905 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.233 ns/day, 10.747 hours/ns, 25.846 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    | 37.779     | 37.779     | 37.779     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14672    | 0.14672    | 0.14672    |   0.0 |  0.38
Output  | 0.00018104 | 0.00018104 | 0.00018104 |   0.0 |  0.00
Modify  | 0.66778    | 0.66778    | 0.66778    |   0.0 |  1.73
Other   |            | 0.09657    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      413316.0 ave      413316 max      413316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413316
Ave neighs/atom = 103.32900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.94304885619, Press = 2.88517389489025
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16908.147   -16908.147   -17045.608   -17045.608    265.92694    265.92694     68173.98     68173.98   -1669.4007   -1669.4007 
   13000   -16903.052   -16903.052   -17044.435   -17044.435    273.51562    273.51562    68131.813    68131.813   -366.40478   -366.40478 
Loop time of 38.7052 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.232 ns/day, 10.751 hours/ns, 25.836 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    | 37.79      | 37.79      | 37.79      |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14769    | 0.14769    | 0.14769    |   0.0 |  0.38
Output  | 0.00017691 | 0.00017691 | 0.00017691 |   0.0 |  0.00
Modify  | 0.67089    | 0.67089    | 0.67089    |   0.0 |  1.73
Other   |            | 0.0967     |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      411326.0 ave      411326 max      411326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411326
Ave neighs/atom = 102.83150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.891762258894, Press = -1.4491394215006
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16903.052   -16903.052   -17044.435   -17044.435    273.51562    273.51562    68131.813    68131.813   -366.40478   -366.40478 
   14000   -16904.537   -16904.537   -17044.678   -17044.678    271.11302    271.11302    68138.466    68138.466   -557.01893   -557.01893 
Loop time of 38.6981 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.233 ns/day, 10.749 hours/ns, 25.841 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    | 37.784     | 37.784     | 37.784     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14719    | 0.14719    | 0.14719    |   0.0 |  0.38
Output  | 0.00018141 | 0.00018141 | 0.00018141 |   0.0 |  0.00
Modify  | 0.67071    | 0.67071    | 0.67071    |   0.0 |  1.73
Other   |            | 0.09603    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      412656.0 ave      412656 max      412656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412656
Ave neighs/atom = 103.16400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.095610155265, Press = -2.78633793128428
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16904.537   -16904.537   -17044.678   -17044.678    271.11302    271.11302    68138.466    68138.466   -557.01893   -557.01893 
   15000   -16907.197   -16907.197   -17049.763   -17049.763    275.80221    275.80221    68050.677    68050.677    1246.7759    1246.7759 
Loop time of 38.7291 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.231 ns/day, 10.758 hours/ns, 25.820 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    | 37.814     | 37.814     | 37.814     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14714    | 0.14714    | 0.14714    |   0.0 |  0.38
Output  | 0.00051106 | 0.00051106 | 0.00051106 |   0.0 |  0.00
Modify  | 0.67179    | 0.67179    | 0.67179    |   0.0 |  1.73
Other   |            | 0.09578    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      412352.0 ave      412352 max      412352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412352
Ave neighs/atom = 103.08800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.149681509498, Press = 0.597019295626692
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16907.197   -16907.197   -17049.763   -17049.763    275.80221    275.80221    68050.677    68050.677    1246.7759    1246.7759 
   16000   -16907.145   -16907.145   -17047.981   -17047.981    272.45631    272.45631    68047.166    68047.166    1453.1361    1453.1361 
Loop time of 38.8245 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.225 ns/day, 10.785 hours/ns, 25.757 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    | 37.908     | 37.908     | 37.908     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14826    | 0.14826    | 0.14826    |   0.0 |  0.38
Output  | 0.00022597 | 0.00022597 | 0.00022597 |   0.0 |  0.00
Modify  | 0.67301    | 0.67301    | 0.67301    |   0.0 |  1.73
Other   |            | 0.09542    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      413772.0 ave      413772 max      413772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413772
Ave neighs/atom = 103.44300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.152722598138, Press = -0.316423893878795
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16907.145   -16907.145   -17047.981   -17047.981    272.45631    272.45631    68047.166    68047.166    1453.1361    1453.1361 
   17000   -16903.854   -16903.854   -17045.235   -17045.235    273.51039    273.51039    68052.965    68052.965    1735.0352    1735.0352 
Loop time of 38.7804 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.228 ns/day, 10.772 hours/ns, 25.786 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    | 37.867     | 37.867     | 37.867     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14704    | 0.14704    | 0.14704    |   0.0 |  0.38
Output  | 0.00017785 | 0.00017785 | 0.00017785 |   0.0 |  0.00
Modify  | 0.66953    | 0.66953    | 0.66953    |   0.0 |  1.73
Other   |            | 0.09631    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      413624.0 ave      413624 max      413624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413624
Ave neighs/atom = 103.40600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.123277679548, Press = 4.16937562415662
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16903.854   -16903.854   -17045.235   -17045.235    273.51039    273.51039    68052.965    68052.965    1735.0352    1735.0352 
   18000   -16901.873   -16901.873   -17046.902   -17046.902    280.56874    280.56874    68112.951    68112.951    4.5552317    4.5552317 
Loop time of 38.7085 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.232 ns/day, 10.752 hours/ns, 25.834 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    | 37.79      | 37.79      | 37.79      |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15012    | 0.15012    | 0.15012    |   0.0 |  0.39
Output  | 0.00017748 | 0.00017748 | 0.00017748 |   0.0 |  0.00
Modify  | 0.67195    | 0.67195    | 0.67195    |   0.0 |  1.74
Other   |            | 0.09594    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      414156.0 ave      414156 max      414156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414156
Ave neighs/atom = 103.53900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.172802469698, Press = -0.260940851923314
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16901.873   -16901.873   -17046.902   -17046.902    280.56874    280.56874    68112.951    68112.951    4.5552317    4.5552317 
   19000   -16908.713   -16908.713   -17051.521   -17051.521    276.27126    276.27126    68122.571    68122.571   -1010.6663   -1010.6663 
Loop time of 38.6742 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.234 ns/day, 10.743 hours/ns, 25.857 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    | 37.76      | 37.76      | 37.76      |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14698    | 0.14698    | 0.14698    |   0.0 |  0.38
Output  | 0.00017882 | 0.00017882 | 0.00017882 |   0.0 |  0.00
Modify  | 0.67049    | 0.67049    | 0.67049    |   0.0 |  1.73
Other   |            | 0.09635    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      412494.0 ave      412494 max      412494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412494
Ave neighs/atom = 103.12350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.157748769585, Press = -0.382116050825057
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16908.713   -16908.713   -17051.521   -17051.521    276.27126    276.27126    68122.571    68122.571   -1010.6663   -1010.6663 
   20000   -16910.753   -16910.753   -17051.002   -17051.002    271.32071    271.32071    68147.826    68147.826   -1660.4564   -1660.4564 
Loop time of 40.6676 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.125 ns/day, 11.297 hours/ns, 24.590 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    | 39.673     | 39.673     | 39.673     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15523    | 0.15523    | 0.15523    |   0.0 |  0.38
Output  | 0.00023069 | 0.00023069 | 0.00023069 |   0.0 |  0.00
Modify  | 0.73896    | 0.73896    | 0.73896    |   0.0 |  1.82
Other   |            | 0.1005     |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      411824.0 ave      411824 max      411824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411824
Ave neighs/atom = 102.95600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.117114276713, Press = -0.358539906166489
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16910.753   -16910.753   -17051.002   -17051.002    271.32071    271.32071    68147.826    68147.826   -1660.4564   -1660.4564 
   21000   -16900.948   -16900.948   -17043.956   -17043.956    276.65731    276.65731    68136.544    68136.544   -282.53304   -282.53304 
Loop time of 43.8805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.189 hours/ns, 22.789 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    | 42.758     | 42.758     | 42.758     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16959    | 0.16959    | 0.16959    |   0.0 |  0.39
Output  | 0.00017802 | 0.00017802 | 0.00017802 |   0.0 |  0.00
Modify  | 0.84686    | 0.84686    | 0.84686    |   0.0 |  1.93
Other   |            | 0.1056     |            |       |  0.24

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      411374.0 ave      411374 max      411374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411374
Ave neighs/atom = 102.84350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.079150163733, Press = 0.415454489141271
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16900.948   -16900.948   -17043.956   -17043.956    276.65731    276.65731    68136.544    68136.544   -282.53304   -282.53304 
   22000   -16907.825   -16907.825   -17048.227   -17048.227     271.6179     271.6179    68098.806    68098.806     9.366637     9.366637 
Loop time of 44.0484 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.236 hours/ns, 22.702 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    | 42.929     | 42.929     | 42.929     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17033    | 0.17033    | 0.17033    |   0.0 |  0.39
Output  | 0.00022592 | 0.00022592 | 0.00022592 |   0.0 |  0.00
Modify  | 0.84318    | 0.84318    | 0.84318    |   0.0 |  1.91
Other   |            | 0.1051     |            |       |  0.24

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      412440.0 ave      412440 max      412440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412440
Ave neighs/atom = 103.11000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.038421416855, Press = 1.41450447611809
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16907.825   -16907.825   -17048.227   -17048.227     271.6179     271.6179    68098.806    68098.806     9.366637     9.366637 
   23000   -16905.826   -16905.826   -17047.408   -17047.408    273.90037    273.90037    68039.426    68039.426    1764.4553    1764.4553 
Loop time of 44.0122 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.963 ns/day, 12.226 hours/ns, 22.721 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    | 42.894     | 42.894     | 42.894     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17113    | 0.17113    | 0.17113    |   0.0 |  0.39
Output  | 0.00022666 | 0.00022666 | 0.00022666 |   0.0 |  0.00
Modify  | 0.84228    | 0.84228    | 0.84228    |   0.0 |  1.91
Other   |            | 0.1047     |            |       |  0.24

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      412714.0 ave      412714 max      412714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412714
Ave neighs/atom = 103.17850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
68107.9941728894

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0