# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5213917568326*${_u_distance}
variable latticeconst_converted equal 3.5213917568326*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5213917568326
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918)
  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 (35.213918 35.213918 35.213918)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_001
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9617288553    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*1*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9617288553*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9617288553 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_050461957184_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43665.962    43665.962    3959.5135    3959.5135 
    1000   -17464.228   -17464.228   -17640.435   -17640.435    340.88397    340.88397    44150.156    44150.156    309.49851    309.49851 
Loop time of 419.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.421 hours/ns, 2.386 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 418.09     | 418.09     | 418.09     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16044    | 0.16044    | 0.16044    |   0.0 |  0.04
Output  | 0.00021957 | 0.00021957 | 0.00021957 |   0.0 |  0.00
Modify  | 0.76306    | 0.76306    | 0.76306    |   0.0 |  0.18
Other   |            | 0.1041     |            |       |  0.02

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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17464.228   -17464.228   -17640.435   -17640.435    340.88397    340.88397    44150.156    44150.156    309.49851    309.49851 
    2000   -17475.935   -17475.935   -17633.677   -17633.677    305.16318    305.16318    44154.983    44154.983    394.56024    394.56024 
Loop time of 384.973 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 106.937 hours/ns, 2.598 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 384.02     | 384.02     | 384.02     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15529    | 0.15529    | 0.15529    |   0.0 |  0.04
Output  | 0.00027024 | 0.00027024 | 0.00027024 |   0.0 |  0.00
Modify  | 0.69441    | 0.69441    | 0.69441    |   0.0 |  0.18
Other   |            | 0.1026     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6181.00 ave        6181 max        6181 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:      541398.0 ave      541398 max      541398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541398
Ave neighs/atom = 135.34950
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.935   -17475.935   -17633.677   -17633.677    305.16318    305.16318    44154.983    44154.983    394.56024    394.56024 
    3000   -17473.524   -17473.524     -17636.5     -17636.5    315.28909    315.28909    44173.839    44173.839   -448.19726   -448.19726 
Loop time of 369.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.234 ns/day, 102.668 hours/ns, 2.706 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    | 368.7      | 368.7      | 368.7      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15139    | 0.15139    | 0.15139    |   0.0 |  0.04
Output  | 0.00021745 | 0.00021745 | 0.00021745 |   0.0 |  0.00
Modify  | 0.6524     | 0.6524     | 0.6524     |   0.0 |  0.18
Other   |            | 0.09617    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6153.00 ave        6153 max        6153 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:      541252.0 ave      541252 max      541252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541252
Ave neighs/atom = 135.31300
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17473.524   -17473.524     -17636.5     -17636.5    315.28909    315.28909    44173.839    44173.839   -448.19726   -448.19726 
    4000    -17472.41    -17472.41   -17630.046   -17630.046    304.95707    304.95707    44189.591    44189.591   -500.22285   -500.22285 
Loop time of 387.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.618 hours/ns, 2.581 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    | 386.46     | 386.46     | 386.46     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15701    | 0.15701    | 0.15701    |   0.0 |  0.04
Output  | 0.00021584 | 0.00021584 | 0.00021584 |   0.0 |  0.00
Modify  | 0.70749    | 0.70749    | 0.70749    |   0.0 |  0.18
Other   |            | 0.1011     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6150.00 ave        6150 max        6150 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:      541216.0 ave      541216 max      541216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541216
Ave neighs/atom = 135.30400
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17472.41    -17472.41   -17630.046   -17630.046    304.95707    304.95707    44189.591    44189.591   -500.22285   -500.22285 
    5000   -17476.573   -17476.573   -17635.708   -17635.708    307.85833    307.85833    44194.052    44194.052   -1283.9074   -1283.9074 
Loop time of 427.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.841 hours/ns, 2.337 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    | 426.75     | 426.75     | 426.75     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16871    | 0.16871    | 0.16871    |   0.0 |  0.04
Output  | 0.00027662 | 0.00027662 | 0.00027662 |   0.0 |  0.00
Modify  | 0.80254    | 0.80254    | 0.80254    |   0.0 |  0.19
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6178.00 ave        6178 max        6178 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:      541374.0 ave      541374 max      541374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541374
Ave neighs/atom = 135.34350
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 = 314.000755204736, Press = 233.479466811622
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17476.573   -17476.573   -17635.708   -17635.708    307.85833    307.85833    44194.052    44194.052   -1283.9074   -1283.9074 
    6000   -17471.494   -17471.494   -17635.112   -17635.112    316.53022    316.53022    44203.042    44203.042   -1461.4204   -1461.4204 
Loop time of 427.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.795 hours/ns, 2.338 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    | 426.56     | 426.56     | 426.56     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16834    | 0.16834    | 0.16834    |   0.0 |  0.04
Output  | 0.00017902 | 0.00017902 | 0.00017902 |   0.0 |  0.00
Modify  | 0.82928    | 0.82928    | 0.82928    |   0.0 |  0.19
Other   |            | 0.1064     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6119.00 ave        6119 max        6119 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:      541218.0 ave      541218 max      541218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541218
Ave neighs/atom = 135.30450
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 = 312.83786287253, Press = 40.5407370313798
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17471.494   -17471.494   -17635.112   -17635.112    316.53022    316.53022    44203.042    44203.042   -1461.4204   -1461.4204 
    7000   -17477.309   -17477.309   -17636.422   -17636.422    307.81604    307.81604    44169.366    44169.366      -377.48      -377.48 
Loop time of 415.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.346 hours/ns, 2.408 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 414.18     | 414.18     | 414.18     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16512    | 0.16512    | 0.16512    |   0.0 |  0.04
Output  | 0.00022838 | 0.00022838 | 0.00022838 |   0.0 |  0.00
Modify  | 0.79802    | 0.79802    | 0.79802    |   0.0 |  0.19
Other   |            | 0.1059     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6128.00 ave        6128 max        6128 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:      541086.0 ave      541086 max      541086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541086
Ave neighs/atom = 135.27150
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 = 313.103788076095, Press = 42.3102336981757
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17477.309   -17477.309   -17636.422   -17636.422    307.81604    307.81604    44169.366    44169.366      -377.48      -377.48 
    8000   -17473.665   -17473.665   -17636.572   -17636.572    315.15513    315.15513    44141.567    44141.567    900.08808    900.08808 
Loop time of 428.609 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 119.058 hours/ns, 2.333 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    | 427.51     | 427.51     | 427.51     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17068    | 0.17068    | 0.17068    |   0.0 |  0.04
Output  | 0.00018095 | 0.00018095 | 0.00018095 |   0.0 |  0.00
Modify  | 0.81852    | 0.81852    | 0.81852    |   0.0 |  0.19
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6141.00 ave        6141 max        6141 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:      541224.0 ave      541224 max      541224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541224
Ave neighs/atom = 135.30600
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 = 312.872015421021, Press = 30.8561133771566
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17473.665   -17473.665   -17636.572   -17636.572    315.15513    315.15513    44141.567    44141.567    900.08808    900.08808 
    9000   -17474.936   -17474.936   -17638.883   -17638.883    317.16682    317.16682    44135.717    44135.717    1013.6895    1013.6895 
Loop time of 429.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.186 hours/ns, 2.331 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 427.96     | 427.96     | 427.96     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17204    | 0.17204    | 0.17204    |   0.0 |  0.04
Output  | 0.00023489 | 0.00023489 | 0.00023489 |   0.0 |  0.00
Modify  | 0.83169    | 0.83169    | 0.83169    |   0.0 |  0.19
Other   |            | 0.1085     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6233.00 ave        6233 max        6233 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:      541264.0 ave      541264 max      541264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541264
Ave neighs/atom = 135.31600
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 = 312.751422304913, Press = 12.1430636108282
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17474.936   -17474.936   -17638.883   -17638.883    317.16682    317.16682    44135.717    44135.717    1013.6895    1013.6895 
   10000   -17474.413   -17474.413   -17635.185   -17635.185    311.02432    311.02432    44136.984    44136.984    1160.8677    1160.8677 
Loop time of 409.612 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.781 hours/ns, 2.441 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    | 408.56     | 408.56     | 408.56     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16338    | 0.16338    | 0.16338    |   0.0 |  0.04
Output  | 0.00018104 | 0.00018104 | 0.00018104 |   0.0 |  0.00
Modify  | 0.78247    | 0.78247    | 0.78247    |   0.0 |  0.19
Other   |            | 0.1054     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6140.00 ave        6140 max        6140 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:      541342.0 ave      541342 max      541342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541342
Ave neighs/atom = 135.33550
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 = 312.798182602503, Press = 6.36499993271135
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17474.413   -17474.413   -17635.185   -17635.185    311.02432    311.02432    44136.984    44136.984    1160.8677    1160.8677 
   11000   -17478.031   -17478.031   -17637.368   -17637.368    308.24824    308.24824    44131.935    44131.935    1092.4827    1092.4827 
Loop time of 379.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.513 hours/ns, 2.633 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 378.89     | 378.89     | 378.89     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15264    | 0.15264    | 0.15264    |   0.0 |  0.04
Output  | 0.00018078 | 0.00018078 | 0.00018078 |   0.0 |  0.00
Modify  | 0.70251    | 0.70251    | 0.70251    |   0.0 |  0.18
Other   |            | 0.099      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6229.00 ave        6229 max        6229 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:      541482.0 ave      541482 max      541482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541482
Ave neighs/atom = 135.37050
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 = 312.822531519696, Press = 1.08605292956145
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17478.031   -17478.031   -17637.368   -17637.368    308.24824    308.24824    44131.935    44131.935    1092.4827    1092.4827 
   12000     -17476.2     -17476.2   -17636.659   -17636.659    310.41981    310.41981    44156.804    44156.804    231.74544    231.74544 
Loop time of 420.275 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.743 hours/ns, 2.379 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    | 419.2      | 419.2      | 419.2      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16435    | 0.16435    | 0.16435    |   0.0 |  0.04
Output  | 0.00017897 | 0.00017897 | 0.00017897 |   0.0 |  0.00
Modify  | 0.80736    | 0.80736    | 0.80736    |   0.0 |  0.19
Other   |            | 0.1052     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6142.00 ave        6142 max        6142 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:      541390.0 ave      541390 max      541390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541390
Ave neighs/atom = 135.34750
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 = 312.775185136077, Press = -5.41470155556656
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000     -17476.2     -17476.2   -17636.659   -17636.659    310.41981    310.41981    44156.804    44156.804    231.74544    231.74544 
   13000   -17478.418   -17478.418   -17636.195   -17636.195    305.23036    305.23036    44239.691    44239.691   -3266.1993   -3266.1993 
Loop time of 412.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.686 hours/ns, 2.422 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    | 411.8      | 411.8      | 411.8      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16615    | 0.16615    | 0.16615    |   0.0 |  0.04
Output  | 0.00030446 | 0.00030446 | 0.00030446 |   0.0 |  0.00
Modify  | 0.79716    | 0.79716    | 0.79716    |   0.0 |  0.19
Other   |            | 0.1056     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6195.00 ave        6195 max        6195 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:      541224.0 ave      541224 max      541224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541224
Ave neighs/atom = 135.30600
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 = 312.801682087149, Press = -12.442916929231
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17478.418   -17478.418   -17636.195   -17636.195    305.23036    305.23036    44239.691    44239.691   -3266.1993   -3266.1993 
   14000   -17469.724   -17469.724   -17630.187   -17630.187    310.42552    310.42552    44224.325    44224.325   -1886.1049   -1886.1049 
Loop time of 430.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.542 hours/ns, 2.324 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    | 429.23     | 429.23     | 429.23     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17097    | 0.17097    | 0.17097    |   0.0 |  0.04
Output  | 0.00027496 | 0.00027496 | 0.00027496 |   0.0 |  0.00
Modify  | 0.84091    | 0.84091    | 0.84091    |   0.0 |  0.20
Other   |            | 0.1075     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6125.00 ave        6125 max        6125 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:      541010.0 ave      541010 max      541010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541010
Ave neighs/atom = 135.25250
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 = 312.725313698045, Press = 0.614282560172357
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17469.724   -17469.724   -17630.187   -17630.187    310.42552    310.42552    44224.325    44224.325   -1886.1049   -1886.1049 
   15000    -17474.48    -17474.48   -17633.633   -17633.633    307.89109    307.89109    44205.352    44205.352   -1462.6611   -1462.6611 
Loop time of 415.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.428 hours/ns, 2.407 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    | 414.47     | 414.47     | 414.47     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16627    | 0.16627    | 0.16627    |   0.0 |  0.04
Output  | 0.00018166 | 0.00018166 | 0.00018166 |   0.0 |  0.00
Modify  | 0.79815    | 0.79815    | 0.79815    |   0.0 |  0.19
Other   |            | 0.1046     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6155.00 ave        6155 max        6155 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:      541096.0 ave      541096 max      541096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541096
Ave neighs/atom = 135.27400
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 = 312.728077715818, Press = 3.62766575091191
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17474.48    -17474.48   -17633.633   -17633.633    307.89109    307.89109    44205.352    44205.352   -1462.6611   -1462.6611 
   16000    -17474.42    -17474.42   -17635.038   -17635.038    310.72517    310.72517    44175.921    44175.921   -404.02336   -404.02336 
Loop time of 370.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.233 ns/day, 102.833 hours/ns, 2.701 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    | 369.27     | 369.27     | 369.27     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15174    | 0.15174    | 0.15174    |   0.0 |  0.04
Output  | 0.00017991 | 0.00017991 | 0.00017991 |   0.0 |  0.00
Modify  | 0.67716    | 0.67716    | 0.67716    |   0.0 |  0.18
Other   |            | 0.09765    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6182.00 ave        6182 max        6182 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:      541080.0 ave      541080 max      541080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541080
Ave neighs/atom = 135.27000
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 = 312.853097639048, Press = 4.57429949768509
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -17474.42    -17474.42   -17635.038   -17635.038    310.72517    310.72517    44175.921    44175.921   -404.02336   -404.02336 
   17000   -17477.447   -17477.447   -17635.837   -17635.837    306.41586    306.41586    44155.193    44155.193    345.13073    345.13073 
Loop time of 402.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 111.900 hours/ns, 2.482 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    | 401.81     | 401.81     | 401.81     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16121    | 0.16121    | 0.16121    |   0.0 |  0.04
Output  | 0.00022998 | 0.00022998 | 0.00022998 |   0.0 |  0.00
Modify  | 0.762      | 0.762      | 0.762      |   0.0 |  0.19
Other   |            | 0.103      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6217.00 ave        6217 max        6217 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:      541258.0 ave      541258 max      541258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541258
Ave neighs/atom = 135.31450
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 = 312.821403933776, Press = 4.82342108257351
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17477.447   -17477.447   -17635.837   -17635.837    306.41586    306.41586    44155.193    44155.193    345.13073    345.13073 
   18000   -17479.896   -17479.896   -17638.765   -17638.765    307.34361    307.34361    44117.731    44117.731    1617.5406    1617.5406 
Loop time of 424.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 117.960 hours/ns, 2.355 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 423.56     | 423.56     | 423.56     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16702    | 0.16702    | 0.16702    |   0.0 |  0.04
Output  | 0.00017819 | 0.00017819 | 0.00017819 |   0.0 |  0.00
Modify  | 0.82033    | 0.82033    | 0.82033    |   0.0 |  0.19
Other   |            | 0.1074     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6183.00 ave        6183 max        6183 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:      541310.0 ave      541310 max      541310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541310
Ave neighs/atom = 135.32750
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 = 312.840858991797, Press = 5.9877742399419
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17479.896   -17479.896   -17638.765   -17638.765    307.34361    307.34361    44117.731    44117.731    1617.5406    1617.5406 
   19000   -17473.479   -17473.479   -17635.649   -17635.649    313.72888    313.72888    44096.568    44096.568    2853.4952    2853.4952 
Loop time of 406.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.212 ns/day, 113.044 hours/ns, 2.457 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    | 405.92     | 405.92     | 405.92     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16345    | 0.16345    | 0.16345    |   0.0 |  0.04
Output  | 0.00021737 | 0.00021737 | 0.00021737 |   0.0 |  0.00
Modify  | 0.77099    | 0.77099    | 0.77099    |   0.0 |  0.19
Other   |            | 0.1042     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6237.00 ave        6237 max        6237 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:      541330.0 ave      541330 max      541330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541330
Ave neighs/atom = 135.33250
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 = 312.730079701798, Press = 3.95479060747892
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17473.479   -17473.479   -17635.649   -17635.649    313.72888    313.72888    44096.568    44096.568    2853.4952    2853.4952 
   20000   -17480.464   -17480.464   -17638.112   -17638.112    304.98152    304.98152    44106.125    44106.125    2123.3695    2123.3695 
Loop time of 409.633 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.787 hours/ns, 2.441 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    | 408.59     | 408.59     | 408.59     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16343    | 0.16343    | 0.16343    |   0.0 |  0.04
Output  | 0.000249   | 0.000249   | 0.000249   |   0.0 |  0.00
Modify  | 0.77445    | 0.77445    | 0.77445    |   0.0 |  0.19
Other   |            | 0.1037     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6202.00 ave        6202 max        6202 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:      541730.0 ave      541730 max      541730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541730
Ave neighs/atom = 135.43250
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 = 312.681411476515, Press = 1.04623314631824
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17480.464   -17480.464   -17638.112   -17638.112    304.98152    304.98152    44106.125    44106.125    2123.3695    2123.3695 
   21000   -17471.528   -17471.528   -17635.934   -17635.934    318.05338    318.05338    44146.001    44146.001    798.35996    798.35996 
Loop time of 390.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.467 hours/ns, 2.561 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    | 389.49     | 389.49     | 389.49     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15679    | 0.15679    | 0.15679    |   0.0 |  0.04
Output  | 0.00017828 | 0.00017828 | 0.00017828 |   0.0 |  0.00
Modify  | 0.73096    | 0.73096    | 0.73096    |   0.0 |  0.19
Other   |            | 0.1016     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6199.00 ave        6199 max        6199 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:      541492.0 ave      541492 max      541492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541492
Ave neighs/atom = 135.37300
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 = 312.636812223467, Press = -0.361380830971641
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17471.528   -17471.528   -17635.934   -17635.934    318.05338    318.05338    44146.001    44146.001    798.35996    798.35996 
   22000   -17470.203   -17470.203    -17631.32    -17631.32    311.69272    311.69272    44176.957    44176.957   -102.80484   -102.80484 
Loop time of 368.916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.234 ns/day, 102.477 hours/ns, 2.711 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    | 367.99     | 367.99     | 367.99     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14967    | 0.14967    | 0.14967    |   0.0 |  0.04
Output  | 0.00018292 | 0.00018292 | 0.00018292 |   0.0 |  0.00
Modify  | 0.67694    | 0.67694    | 0.67694    |   0.0 |  0.18
Other   |            | 0.09763    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6153.00 ave        6153 max        6153 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:      541458.0 ave      541458 max      541458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541458
Ave neighs/atom = 135.36450
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 = 312.68991199886, Press = -0.892299317026378
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17470.203   -17470.203    -17631.32    -17631.32    311.69272    311.69272    44176.957    44176.957   -102.80484   -102.80484 
   23000    -17475.54    -17475.54     -17635.2     -17635.2    308.87355    308.87355    44186.497    44186.497   -873.97967   -873.97967 
Loop time of 415.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.485 hours/ns, 2.405 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    | 414.68     | 414.68     | 414.68     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16686    | 0.16686    | 0.16686    |   0.0 |  0.04
Output  | 0.0001823  | 0.0001823  | 0.0001823  |   0.0 |  0.00
Modify  | 0.79736    | 0.79736    | 0.79736    |   0.0 |  0.19
Other   |            | 0.1048     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6163.00 ave        6163 max        6163 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:      541402.0 ave      541402 max      541402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541402
Ave neighs/atom = 135.35050
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 = 312.830006689389, Press = -0.236759674004862
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17475.54    -17475.54     -17635.2     -17635.2    308.87355    308.87355    44186.497    44186.497   -873.97967   -873.97967 
   24000   -17469.561   -17469.561   -17633.014   -17633.014    316.21082    316.21082    44212.699    44212.699   -1619.9417   -1619.9417 
Loop time of 426.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.502 hours/ns, 2.344 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    | 425.51     | 425.51     | 425.51     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16989    | 0.16989    | 0.16989    |   0.0 |  0.04
Output  | 0.00023167 | 0.00023167 | 0.00023167 |   0.0 |  0.00
Modify  | 0.82386    | 0.82386    | 0.82386    |   0.0 |  0.19
Other   |            | 0.1072     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6149.00 ave        6149 max        6149 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:      541166.0 ave      541166 max      541166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541166
Ave neighs/atom = 135.29150
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 = 312.910673532758, Press = 0.717259576705519
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17469.561   -17469.561   -17633.014   -17633.014    316.21082    316.21082    44212.699    44212.699   -1619.9417   -1619.9417 
   25000   -17475.997   -17475.997   -17636.375   -17636.375    310.26027    310.26027    44222.012    44222.012   -2411.9767   -2411.9767 
Loop time of 423.435 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.621 hours/ns, 2.362 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    | 422.33     | 422.33     | 422.33     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16986    | 0.16986    | 0.16986    |   0.0 |  0.04
Output  | 0.00022858 | 0.00022858 | 0.00022858 |   0.0 |  0.00
Modify  | 0.82509    | 0.82509    | 0.82509    |   0.0 |  0.19
Other   |            | 0.1065     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6135.00 ave        6135 max        6135 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:      541256.0 ave      541256 max      541256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541256
Ave neighs/atom = 135.31400
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 = 312.999556529641, Press = 2.49085436498775
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17475.997   -17475.997   -17636.375   -17636.375    310.26027    310.26027    44222.012    44222.012   -2411.9767   -2411.9767 
   26000   -17470.941   -17470.941   -17635.854   -17635.854    319.03591    319.03591    44210.328    44210.328   -1699.9671   -1699.9671 
Loop time of 423.386 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.607 hours/ns, 2.362 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 422.28     | 422.28     | 422.28     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16859    | 0.16859    | 0.16859    |   0.0 |  0.04
Output  | 0.00017779 | 0.00017779 | 0.00017779 |   0.0 |  0.00
Modify  | 0.82864    | 0.82864    | 0.82864    |   0.0 |  0.20
Other   |            | 0.1076     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6152.00 ave        6152 max        6152 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:      541056.0 ave      541056 max      541056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541056
Ave neighs/atom = 135.26400
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 = 313.088941294753, Press = 5.50274352369616
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17470.941   -17470.941   -17635.854   -17635.854    319.03591    319.03591    44210.328    44210.328   -1699.9671   -1699.9671 
   27000   -17468.629   -17468.629   -17632.397   -17632.397    316.82167    316.82167    44167.557    44167.557    313.20657    313.20657 
Loop time of 422.835 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.454 hours/ns, 2.365 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    | 421.74     | 421.74     | 421.74     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16798    | 0.16798    | 0.16798    |   0.0 |  0.04
Output  | 0.00022719 | 0.00022719 | 0.00022719 |   0.0 |  0.00
Modify  | 0.81943    | 0.81943    | 0.81943    |   0.0 |  0.19
Other   |            | 0.108      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6113.00 ave        6113 max        6113 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:      541094.0 ave      541094 max      541094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541094
Ave neighs/atom = 135.27350
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 = 313.099135926554, Press = 4.03113310955438
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17468.629   -17468.629   -17632.397   -17632.397    316.82167    316.82167    44167.557    44167.557    313.20657    313.20657 
   28000   -17475.156   -17475.156   -17636.951   -17636.951    313.00275    313.00275    44140.893    44140.893    919.13022    919.13022 
Loop time of 396.496 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.218 ns/day, 110.138 hours/ns, 2.522 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 395.48     | 395.48     | 395.48     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16066    | 0.16066    | 0.16066    |   0.0 |  0.04
Output  | 0.00024769 | 0.00024769 | 0.00024769 |   0.0 |  0.00
Modify  | 0.74998    | 0.74998    | 0.74998    |   0.0 |  0.19
Other   |            | 0.1018     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6207.00 ave        6207 max        6207 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:      541250.0 ave      541250 max      541250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541250
Ave neighs/atom = 135.31250
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 = 313.177240255854, Press = 2.30858629710967
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17475.156   -17475.156   -17636.951   -17636.951    313.00275    313.00275    44140.893    44140.893    919.13022    919.13022 
   29000   -17475.408   -17475.408   -17635.347   -17635.347    309.41235    309.41235    44134.464    44134.464    1267.1437    1267.1437 
Loop time of 372.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.232 ns/day, 103.429 hours/ns, 2.686 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    | 371.41     | 371.41     | 371.41     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15099    | 0.15099    | 0.15099    |   0.0 |  0.04
Output  | 0.00017901 | 0.00017901 | 0.00017901 |   0.0 |  0.00
Modify  | 0.68421    | 0.68421    | 0.68421    |   0.0 |  0.18
Other   |            | 0.09831    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6181.00 ave        6181 max        6181 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:      541280.0 ave      541280 max      541280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541280
Ave neighs/atom = 135.32000
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 = 313.227193607563, Press = 1.37177879012193
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17475.408   -17475.408   -17635.347   -17635.347    309.41235    309.41235    44134.464    44134.464    1267.1437    1267.1437 
   30000   -17473.435   -17473.435   -17635.995   -17635.995    314.48237    314.48237    44126.431    44126.431    1662.7498    1662.7498 
Loop time of 372.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.232 ns/day, 103.549 hours/ns, 2.683 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    | 371.85     | 371.85     | 371.85     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15061    | 0.15061    | 0.15061    |   0.0 |  0.04
Output  | 0.00018253 | 0.00018253 | 0.00018253 |   0.0 |  0.00
Modify  | 0.68204    | 0.68204    | 0.68204    |   0.0 |  0.18
Other   |            | 0.09742    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6212.00 ave        6212 max        6212 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:      541432.0 ave      541432 max      541432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541432
Ave neighs/atom = 135.35800
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44165.1851079443

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0