# 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 = 0.003 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -17045.919   -17045.919   -17197.451   -17197.451       293.15       293.15     67344.66     67344.66    2403.4132    2403.4132 
    1000   -16868.776   -16868.776   -17029.354   -17029.354    310.64961    310.64961    68343.042    68343.042   -3652.1405   -3652.1405 
Loop time of 36.5028 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.367 ns/day, 10.140 hours/ns, 27.395 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    | 35.576     | 35.576     | 35.576     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14683    | 0.14683    | 0.14683    |   0.0 |  0.40
Output  | 0.00022093 | 0.00022093 | 0.00022093 |   0.0 |  0.00
Modify  | 0.6791     | 0.6791     | 0.6791     |   0.0 |  1.86
Other   |            | 0.1002     |            |       |  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   -16868.776   -16868.776   -17029.354   -17029.354    310.64961    310.64961    68343.042    68343.042   -3652.1405   -3652.1405 
    2000   -16889.848   -16889.848   -17034.562   -17034.562    279.95951    279.95951    68129.975    68129.975    1073.8784    1073.8784 
Loop time of 38.5805 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.239 ns/day, 10.717 hours/ns, 25.920 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    | 37.684     | 37.684     | 37.684     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14142    | 0.14142    | 0.14142    |   0.0 |  0.37
Output  | 0.00021365 | 0.00021365 | 0.00021365 |   0.0 |  0.00
Modify  | 0.65632    | 0.65632    | 0.65632    |   0.0 |  1.70
Other   |            | 0.09843    |            |       |  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:      409330.0 ave      409330 max      409330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409330
Ave neighs/atom = 102.33250
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   -16889.848   -16889.848   -17034.562   -17034.562    279.95951    279.95951    68129.975    68129.975    1073.8784    1073.8784 
    3000   -16882.924   -16882.924   -17038.636   -17038.636    301.23394    301.23394    68115.351    68115.351    1093.6846    1093.6846 
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    | 37.302     | 37.302     | 37.302     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1383     | 0.1383     | 0.1383     |   0.0 |  0.36
Output  | 0.00021473 | 0.00021473 | 0.00021473 |   0.0 |  0.00
Modify  | 0.64078    | 0.64078    | 0.64078    |   0.0 |  1.68
Other   |            | 0.09913    |            |       |  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:      413258.0 ave      413258 max      413258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413258
Ave neighs/atom = 103.31450
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   -16882.924   -16882.924   -17038.636   -17038.636    301.23394    301.23394    68115.351    68115.351    1093.6846    1093.6846 
    4000   -16880.725   -16880.725   -17035.193   -17035.193    298.82866    298.82866    68174.949    68174.949   -29.332957   -29.332957 
Loop time of 38.3309 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.254 ns/day, 10.647 hours/ns, 26.089 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    | 37.457     | 37.457     | 37.457     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13838    | 0.13838    | 0.13838    |   0.0 |  0.36
Output  | 0.00021553 | 0.00021553 | 0.00021553 |   0.0 |  0.00
Modify  | 0.63827    | 0.63827    | 0.63827    |   0.0 |  1.67
Other   |            | 0.09685    |            |       |  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:      412676.0 ave      412676 max      412676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412676
Ave neighs/atom = 103.16900
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   -16880.725   -16880.725   -17035.193   -17035.193    298.82866    298.82866    68174.949    68174.949   -29.332957   -29.332957 
    5000   -16883.576   -16883.576   -17034.811   -17034.811    292.57434    292.57434     68143.31     68143.31    825.55141    825.55141 
Loop time of 38.6891 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.233 ns/day, 10.747 hours/ns, 25.847 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    | 37.808     | 37.808     | 37.808     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14324    | 0.14324    | 0.14324    |   0.0 |  0.37
Output  | 0.0001793  | 0.0001793  | 0.0001793  |   0.0 |  0.00
Modify  | 0.64502    | 0.64502    | 0.64502    |   0.0 |  1.67
Other   |            | 0.09294    |            |       |  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:      412054.0 ave      412054 max      412054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412054
Ave neighs/atom = 103.01350
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 = 294.755249689187, Press = -37.0876981679754
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   -16883.576   -16883.576   -17034.811   -17034.811    292.57434    292.57434     68143.31     68143.31    825.55141    825.55141 
    6000   -16883.332   -16883.332    -17033.65    -17033.65    290.80045    290.80045    68180.406    68180.406    30.641464    30.641464 
Loop time of 39.0828 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.211 ns/day, 10.856 hours/ns, 25.587 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    | 38.177     | 38.177     | 38.177     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14483    | 0.14483    | 0.14483    |   0.0 |  0.37
Output  | 0.00017945 | 0.00017945 | 0.00017945 |   0.0 |  0.00
Modify  | 0.66804    | 0.66804    | 0.66804    |   0.0 |  1.71
Other   |            | 0.09287    |            |       |  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:      412580.0 ave      412580 max      412580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412580
Ave neighs/atom = 103.14500
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 = 293.045077427154, Press = -13.3331030007635
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   -16883.332   -16883.332    -17033.65    -17033.65    290.80045    290.80045    68180.406    68180.406    30.641464    30.641464 
    7000    -16884.34    -16884.34   -17035.054   -17035.054     291.5655     291.5655    68207.483    68207.483   -912.72819   -912.72819 
Loop time of 42.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.052 ns/day, 11.697 hours/ns, 23.747 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    | 41.082     | 41.082     | 41.082     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15849    | 0.15849    | 0.15849    |   0.0 |  0.38
Output  | 0.00018499 | 0.00018499 | 0.00018499 |   0.0 |  0.00
Modify  | 0.77223    | 0.77223    | 0.77223    |   0.0 |  1.83
Other   |            | 0.09781    |            |       |  0.23

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:      411846.0 ave      411846 max      411846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411846
Ave neighs/atom = 102.96150
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 = 293.248950111238, Press = -19.5456137812968
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    -16884.34    -16884.34   -17035.054   -17035.054     291.5655     291.5655    68207.483    68207.483   -912.72819   -912.72819 
    8000   -16883.453   -16883.453   -17035.902   -17035.902    294.92326    294.92326    68154.349    68154.349    348.05919    348.05919 
Loop time of 44.0171 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.963 ns/day, 12.227 hours/ns, 22.718 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    | 42.913     | 42.913     | 42.913     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16572    | 0.16572    | 0.16572    |   0.0 |  0.38
Output  | 0.00021994 | 0.00021994 | 0.00021994 |   0.0 |  0.00
Modify  | 0.8364     | 0.8364     | 0.8364     |   0.0 |  1.90
Other   |            | 0.1021     |            |       |  0.23

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:      411450.0 ave      411450 max      411450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411450
Ave neighs/atom = 102.86250
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 = 293.023934528748, Press = -10.7770215775064
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   -16883.453   -16883.453   -17035.902   -17035.902    294.92326    294.92326    68154.349    68154.349    348.05919    348.05919 
    9000   -16885.454   -16885.454   -17035.946   -17035.946    291.13684    291.13684     68116.59     68116.59    1349.4623    1349.4623 
Loop time of 43.5884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.982 ns/day, 12.108 hours/ns, 22.942 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    | 42.476     | 42.476     | 42.476     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16334    | 0.16334    | 0.16334    |   0.0 |  0.37
Output  | 0.00022151 | 0.00022151 | 0.00022151 |   0.0 |  0.00
Modify  | 0.84327    | 0.84327    | 0.84327    |   0.0 |  1.93
Other   |            | 0.1053     |            |       |  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:      412672.0 ave      412672 max      412672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412672
Ave neighs/atom = 103.16800
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 = 292.97420001153, Press = -5.36471075049303
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   -16885.454   -16885.454   -17035.946   -17035.946    291.13684    291.13684     68116.59     68116.59    1349.4623    1349.4623 
   10000   -16881.471   -16881.471   -17032.705   -17032.705    292.57121    292.57121    68259.534    68259.534   -2021.0043   -2021.0043 
Loop time of 43.3103 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.995 ns/day, 12.031 hours/ns, 23.089 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.21      | 42.21      | 42.21      |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16282    | 0.16282    | 0.16282    |   0.0 |  0.38
Output  | 0.0001806  | 0.0001806  | 0.0001806  |   0.0 |  0.00
Modify  | 0.83219    | 0.83219    | 0.83219    |   0.0 |  1.92
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:      413694.0 ave      413694 max      413694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413694
Ave neighs/atom = 103.42350
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 = 292.770235086287, Press = -1.71982449983481
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   -16881.471   -16881.471   -17032.705   -17032.705    292.57121    292.57121    68259.534    68259.534   -2021.0043   -2021.0043 
   11000   -16886.396   -16886.396   -17037.347   -17037.347    292.02416    292.02416    68133.868    68133.868    679.60469    679.60469 
Loop time of 44.3388 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.949 ns/day, 12.316 hours/ns, 22.554 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    | 43.22      | 43.22      | 43.22      |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16947    | 0.16947    | 0.16947    |   0.0 |  0.38
Output  | 0.00022217 | 0.00022217 | 0.00022217 |   0.0 |  0.00
Modify  | 0.84483    | 0.84483    | 0.84483    |   0.0 |  1.91
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:      410392.0 ave      410392 max      410392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410392
Ave neighs/atom = 102.59800
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 = 292.711265791609, Press = -0.341521795921872
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   -16886.396   -16886.396   -17037.347   -17037.347    292.02416    292.02416    68133.868    68133.868    679.60469    679.60469 
   12000   -16877.809   -16877.809   -17031.837   -17031.837    297.97692    297.97692    68132.173    68132.173    1534.7236    1534.7236 
Loop time of 44.0275 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.962 ns/day, 12.230 hours/ns, 22.713 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.912     | 42.912     | 42.912     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16761    | 0.16761    | 0.16761    |   0.0 |  0.38
Output  | 0.00017932 | 0.00017932 | 0.00017932 |   0.0 |  0.00
Modify  | 0.84205    | 0.84205    | 0.84205    |   0.0 |  1.91
Other   |            | 0.1053     |            |       |  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:      412694.0 ave      412694 max      412694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412694
Ave neighs/atom = 103.17350
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 = 292.944273554266, Press = -5.8376755627003
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   -16877.809   -16877.809   -17031.837   -17031.837    297.97692    297.97692    68132.173    68132.173    1534.7236    1534.7236 
   13000   -16885.123   -16885.123   -17034.558   -17034.558    289.09119    289.09119    68213.014    68213.014   -1131.9469   -1131.9469 
Loop time of 43.8875 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.191 hours/ns, 22.786 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    | 42.773     | 42.773     | 42.773     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16527    | 0.16527    | 0.16527    |   0.0 |  0.38
Output  | 0.00023409 | 0.00023409 | 0.00023409 |   0.0 |  0.00
Modify  | 0.84285    | 0.84285    | 0.84285    |   0.0 |  1.92
Other   |            | 0.1065     |            |       |  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:      413666.0 ave      413666 max      413666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413666
Ave neighs/atom = 103.41650
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 = 293.102387598329, Press = -4.23231600299869
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   -16885.123   -16885.123   -17034.558   -17034.558    289.09119    289.09119    68213.014    68213.014   -1131.9469   -1131.9469 
   14000   -16888.219   -16888.219   -17037.343   -17037.343    288.48888    288.48888    68144.105    68144.105     507.1796     507.1796 
Loop time of 43.7588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.974 ns/day, 12.155 hours/ns, 22.853 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    | 42.631     | 42.631     | 42.631     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16558    | 0.16558    | 0.16558    |   0.0 |  0.38
Output  | 0.00027986 | 0.00027986 | 0.00027986 |   0.0 |  0.00
Modify  | 0.85454    | 0.85454    | 0.85454    |   0.0 |  1.95
Other   |            | 0.1069     |            |       |  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:      411194.0 ave      411194 max      411194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411194
Ave neighs/atom = 102.79850
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 = 293.12411399028, Press = 0.235451187188492
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   -16888.219   -16888.219   -17037.343   -17037.343    288.48888    288.48888    68144.105    68144.105     507.1796     507.1796 
   15000    -16886.22    -16886.22   -17033.643   -17033.643    285.20026    285.20026    68167.743    68167.743    110.82131    110.82131 
Loop time of 44.1071 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.959 ns/day, 12.252 hours/ns, 22.672 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    | 42.975     | 42.975     | 42.975     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1673     | 0.1673     | 0.1673     |   0.0 |  0.38
Output  | 0.0004602  | 0.0004602  | 0.0004602  |   0.0 |  0.00
Modify  | 0.85602    | 0.85602    | 0.85602    |   0.0 |  1.94
Other   |            | 0.108      |            |       |  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:      412182.0 ave      412182 max      412182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412182
Ave neighs/atom = 103.04550
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 = 293.136497909527, Press = -5.7417852701889
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    -16886.22    -16886.22   -17033.643   -17033.643    285.20026    285.20026    68167.743    68167.743    110.82131    110.82131 
   16000   -16882.265   -16882.265   -17036.146   -17036.146    297.69421    297.69421    68114.758    68114.758    1344.7342    1344.7342 
Loop time of 43.9032 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.968 ns/day, 12.195 hours/ns, 22.777 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    | 42.772     | 42.772     | 42.772     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16885    | 0.16885    | 0.16885    |   0.0 |  0.38
Output  | 0.00022724 | 0.00022724 | 0.00022724 |   0.0 |  0.00
Modify  | 0.85422    | 0.85422    | 0.85422    |   0.0 |  1.95
Other   |            | 0.1082     |            |       |  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:      412032.0 ave      412032 max      412032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412032
Ave neighs/atom = 103.00800
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 = 293.148342422086, Press = -0.417934444528326
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   -16882.265   -16882.265   -17036.146   -17036.146    297.69421    297.69421    68114.758    68114.758    1344.7342    1344.7342 
   17000   -16877.044   -16877.044   -17030.824   -17030.824    297.49847    297.49847    68196.972    68196.972   -112.89175   -112.89175 
Loop time of 44.1738 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.956 ns/day, 12.270 hours/ns, 22.638 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    | 43.045     | 43.045     | 43.045     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16839    | 0.16839    | 0.16839    |   0.0 |  0.38
Output  | 0.00017987 | 0.00017987 | 0.00017987 |   0.0 |  0.00
Modify  | 0.85356    | 0.85356    | 0.85356    |   0.0 |  1.93
Other   |            | 0.1064     |            |       |  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:      413414.0 ave      413414 max      413414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413414
Ave neighs/atom = 103.35350
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 = 293.291945387117, Press = -1.08427511703548
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   -16877.044   -16877.044   -17030.824   -17030.824    297.49847    297.49847    68196.972    68196.972   -112.89175   -112.89175 
   18000   -16887.953   -16887.953   -17039.688   -17039.688    293.54227    293.54227    68113.518    68113.518    904.26382    904.26382 
Loop time of 44.1458 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.263 hours/ns, 22.652 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    | 43.036     | 43.036     | 43.036     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16744    | 0.16744    | 0.16744    |   0.0 |  0.38
Output  | 0.00027716 | 0.00027716 | 0.00027716 |   0.0 |  0.00
Modify  | 0.83913    | 0.83913    | 0.83913    |   0.0 |  1.90
Other   |            | 0.1034     |            |       |  0.23

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:      412166.0 ave      412166 max      412166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412166
Ave neighs/atom = 103.04150
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 = 293.339891622463, Press = -3.39043870344774
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   -16887.953   -16887.953   -17039.688   -17039.688    293.54227    293.54227    68113.518    68113.518    904.26382    904.26382 
   19000   -16884.721   -16884.721   -17035.475   -17035.475    291.64254    291.64254    68203.376    68203.376   -988.94673   -988.94673 
Loop time of 44.1883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.955 ns/day, 12.275 hours/ns, 22.630 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    | 43.077     | 43.077     | 43.077     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1671     | 0.1671     | 0.1671     |   0.0 |  0.38
Output  | 0.00018544 | 0.00018544 | 0.00018544 |   0.0 |  0.00
Modify  | 0.84046    | 0.84046    | 0.84046    |   0.0 |  1.90
Other   |            | 0.1033     |            |       |  0.23

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:      413122.0 ave      413122 max      413122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413122
Ave neighs/atom = 103.28050
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 = 293.228477696377, Press = -1.11166644069265
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   -16884.721   -16884.721   -17035.475   -17035.475    291.64254    291.64254    68203.376    68203.376   -988.94673   -988.94673 
   20000   -16883.096   -16883.096    -17034.72    -17034.72    293.32608    293.32608    68104.022    68104.022    1816.1449    1816.1449 
Loop time of 41.5864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.078 ns/day, 11.552 hours/ns, 24.046 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    | 40.566     | 40.566     | 40.566     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15504    | 0.15504    | 0.15504    |   0.0 |  0.37
Output  | 0.00017638 | 0.00017638 | 0.00017638 |   0.0 |  0.00
Modify  | 0.76365    | 0.76365    | 0.76365    |   0.0 |  1.84
Other   |            | 0.1016     |            |       |  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:      411412.0 ave      411412 max      411412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411412
Ave neighs/atom = 102.85300
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 = 293.249561155884, Press = -2.24748337219876
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   -16883.096   -16883.096    -17034.72    -17034.72    293.32608    293.32608    68104.022    68104.022    1816.1449    1816.1449 
   21000   -16882.925   -16882.925   -17034.589   -17034.589    293.40378    293.40378    68200.833    68200.833   -682.13622   -682.13622 
Loop time of 39.4298 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.191 ns/day, 10.953 hours/ns, 25.362 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    | 38.493     | 38.493     | 38.493     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1478     | 0.1478     | 0.1478     |   0.0 |  0.37
Output  | 0.00017737 | 0.00017737 | 0.00017737 |   0.0 |  0.00
Modify  | 0.69231    | 0.69231    | 0.69231    |   0.0 |  1.76
Other   |            | 0.09679    |            |       |  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:      413372.0 ave      413372 max      413372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413372
Ave neighs/atom = 103.34300
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68171.0997427955

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0