# 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43665.962    43665.962    4212.3979    4212.3979 
    1000   -17442.438   -17442.438   -17628.994   -17628.994    360.90515    360.90515    44246.159    44246.159   -2220.1631   -2220.1631 
Loop time of 399.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 110.919 hours/ns, 2.504 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    | 398.35     | 398.35     | 398.35     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15282    | 0.15282    | 0.15282    |   0.0 |  0.04
Output  | 0.00026891 | 0.00026891 | 0.00026891 |   0.0 |  0.00
Modify  | 0.70702    | 0.70702    | 0.70702    |   0.0 |  0.18
Other   |            | 0.1033     |            |       |  0.03

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   -17442.438   -17442.438   -17628.994   -17628.994    360.90515    360.90515    44246.159    44246.159   -2220.1631   -2220.1631 
    2000   -17455.219   -17455.219    -17622.72    -17622.72    324.04152    324.04152    44215.789    44215.789   -745.57916   -745.57916 
Loop time of 405.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.213 ns/day, 112.562 hours/ns, 2.468 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    | 404.21     | 404.21     | 404.21     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16266    | 0.16266    | 0.16266    |   0.0 |  0.04
Output  | 0.00025987 | 0.00025987 | 0.00025987 |   0.0 |  0.00
Modify  | 0.74277    | 0.74277    | 0.74277    |   0.0 |  0.18
Other   |            | 0.1051     |            |       |  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:      541164.0 ave      541164 max      541164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541164
Ave neighs/atom = 135.29100
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   -17455.219   -17455.219    -17622.72    -17622.72    324.04152    324.04152    44215.789    44215.789   -745.57916   -745.57916 
    3000   -17452.258   -17452.258   -17626.324   -17626.324    336.74169    336.74169    44192.667    44192.667     74.29429     74.29429 
Loop time of 387.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.759 hours/ns, 2.578 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    | 386.97     | 386.97     | 386.97     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15513    | 0.15513    | 0.15513    |   0.0 |  0.04
Output  | 0.00021386 | 0.00021386 | 0.00021386 |   0.0 |  0.00
Modify  | 0.70326    | 0.70326    | 0.70326    |   0.0 |  0.18
Other   |            | 0.1032     |            |       |  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:      541138.0 ave      541138 max      541138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541138
Ave neighs/atom = 135.28450
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   -17452.258   -17452.258   -17626.324   -17626.324    336.74169    336.74169    44192.667    44192.667     74.29429     74.29429 
    4000   -17451.338   -17451.338   -17621.658   -17621.658    329.49638    329.49638    44197.362    44197.362    352.84215    352.84215 
Loop time of 365.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.236 ns/day, 101.661 hours/ns, 2.732 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    | 365.08     | 365.08     | 365.08     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1519     | 0.1519     | 0.1519     |   0.0 |  0.04
Output  | 0.00021557 | 0.00021557 | 0.00021557 |   0.0 |  0.00
Modify  | 0.64652    | 0.64652    | 0.64652    |   0.0 |  0.18
Other   |            | 0.09699    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6168.00 ave        6168 max        6168 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:      541332.0 ave      541332 max      541332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541332
Ave neighs/atom = 135.33300
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   -17451.338   -17451.338   -17621.658   -17621.658    329.49638    329.49638    44197.362    44197.362    352.84215    352.84215 
    5000   -17455.579   -17455.579   -17625.129   -17625.129    328.00619    328.00619    44196.823    44196.823   -96.089971   -96.089971 
Loop time of 382.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.339 hours/ns, 2.612 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    | 381.87     | 381.87     | 381.87     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1586     | 0.1586     | 0.1586     |   0.0 |  0.04
Output  | 0.00018082 | 0.00018082 | 0.00018082 |   0.0 |  0.00
Modify  | 0.69008    | 0.69008    | 0.69008    |   0.0 |  0.18
Other   |            | 0.1001     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6193.00 ave        6193 max        6193 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:      541552.0 ave      541552 max      541552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541552
Ave neighs/atom = 135.38800
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 = 333.928758592538, Press = 106.999204487491
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   -17455.579   -17455.579   -17625.129   -17625.129    328.00619    328.00619    44196.823    44196.823   -96.089971   -96.089971 
    6000   -17450.432   -17450.432   -17624.655   -17624.655    337.04595    337.04595    44203.289    44203.289   -151.42561   -151.42561 
Loop time of 422.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 117.318 hours/ns, 2.368 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    | 421.25     | 421.25     | 421.25     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16987    | 0.16987    | 0.16987    |   0.0 |  0.04
Output  | 0.00017691 | 0.00017691 | 0.00017691 |   0.0 |  0.00
Modify  | 0.81471    | 0.81471    | 0.81471    |   0.0 |  0.19
Other   |            | 0.1073     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6124.00 ave        6124 max        6124 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:      541396.0 ave      541396 max      541396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541396
Ave neighs/atom = 135.34900
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 = 332.755846870127, Press = 1.47745888757915
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   -17450.432   -17450.432   -17624.655   -17624.655    337.04595    337.04595    44203.289    44203.289   -151.42561   -151.42561 
    7000   -17456.513   -17456.513   -17626.056   -17626.056    327.99229    327.99229    44198.345    44198.345   -219.42516   -219.42516 
Loop time of 365.589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.236 ns/day, 101.553 hours/ns, 2.735 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    | 364.67     | 364.67     | 364.67     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15198    | 0.15198    | 0.15198    |   0.0 |  0.04
Output  | 0.000177   | 0.000177   | 0.000177   |   0.0 |  0.00
Modify  | 0.66733    | 0.66733    | 0.66733    |   0.0 |  0.18
Other   |            | 0.09561    |            |       |  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:      541308.0 ave      541308 max      541308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541308
Ave neighs/atom = 135.32700
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 = 333.079944486156, Press = -3.32906713673501
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   -17456.513   -17456.513   -17626.056   -17626.056    327.99229    327.99229    44198.345    44198.345   -219.42516   -219.42516 
    8000   -17453.155   -17453.155   -17623.551   -17623.551    329.64411    329.64411    44211.938    44211.938   -459.42732   -459.42732 
Loop time of 405.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.213 ns/day, 112.740 hours/ns, 2.464 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    | 404.82     | 404.82     | 404.82     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16461    | 0.16461    | 0.16461    |   0.0 |  0.04
Output  | 0.00017893 | 0.00017893 | 0.00017893 |   0.0 |  0.00
Modify  | 0.77153    | 0.77153    | 0.77153    |   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:        6139.00 ave        6139 max        6139 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:      541232.0 ave      541232 max      541232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541232
Ave neighs/atom = 135.30800
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 = 332.971012893057, Press = 10.7312732586789
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   -17453.155   -17453.155   -17623.551   -17623.551    329.64411    329.64411    44211.938    44211.938   -459.42732   -459.42732 
    9000   -17451.627   -17451.627   -17625.832   -17625.832    337.01203    337.01203    44142.929    44142.929    2244.5316    2244.5316 
Loop time of 425.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.123 hours/ns, 2.352 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    | 424.14     | 424.14     | 424.14     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17054    | 0.17054    | 0.17054    |   0.0 |  0.04
Output  | 0.00017825 | 0.00017825 | 0.00017825 |   0.0 |  0.00
Modify  | 0.8206     | 0.8206     | 0.8206     |   0.0 |  0.19
Other   |            | 0.1094     |            |       |  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:      541182.0 ave      541182 max      541182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541182
Ave neighs/atom = 135.29550
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 = 332.799030072755, Press = 6.04320604901739
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   -17451.627   -17451.627   -17625.832   -17625.832    337.01203    337.01203    44142.929    44142.929    2244.5316    2244.5316 
   10000   -17456.735   -17456.735   -17625.018   -17625.018    325.55531    325.55531    44187.089    44187.089    321.43116    321.43116 
Loop time of 409.835 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.843 hours/ns, 2.440 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    | 408.78     | 408.78     | 408.78     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16429    | 0.16429    | 0.16429    |   0.0 |  0.04
Output  | 0.00017759 | 0.00017759 | 0.00017759 |   0.0 |  0.00
Modify  | 0.78278    | 0.78278    | 0.78278    |   0.0 |  0.19
Other   |            | 0.1064     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6187.00 ave        6187 max        6187 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:      541540.0 ave      541540 max      541540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541540
Ave neighs/atom = 135.38500
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 = 332.668946113067, Press = -14.8193044008991
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   -17456.735   -17456.735   -17625.018   -17625.018    325.55531    325.55531    44187.089    44187.089    321.43116    321.43116 
   11000   -17451.753   -17451.753   -17623.298   -17623.298    331.86648    331.86648    44244.467    44244.467    -1776.092    -1776.092 
Loop time of 425.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.141 hours/ns, 2.351 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    | 424.21     | 424.21     | 424.21     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1707     | 0.1707     | 0.1707     |   0.0 |  0.04
Output  | 0.00021442 | 0.00021442 | 0.00021442 |   0.0 |  0.00
Modify  | 0.82211    | 0.82211    | 0.82211    |   0.0 |  0.19
Other   |            | 0.1097     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6216.00 ave        6216 max        6216 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:      541414.0 ave      541414 max      541414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541414
Ave neighs/atom = 135.35350
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 = 332.712847654078, Press = 0.457148599924211
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   -17451.753   -17451.753   -17623.298   -17623.298    331.86648    331.86648    44244.467    44244.467    -1776.092    -1776.092 
   12000   -17452.947   -17452.947   -17625.882   -17625.882     334.5546     334.5546    44197.941    44197.941   -51.209703   -51.209703 
Loop time of 427.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.736 hours/ns, 2.339 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    | 426.34     | 426.34     | 426.34     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17057    | 0.17057    | 0.17057    |   0.0 |  0.04
Output  | 0.00022923 | 0.00022923 | 0.00022923 |   0.0 |  0.00
Modify  | 0.83054    | 0.83054    | 0.83054    |   0.0 |  0.19
Other   |            | 0.1089     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6124.00 ave        6124 max        6124 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:      541120.0 ave      541120 max      541120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541120
Ave neighs/atom = 135.28000
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 = 332.798682747649, Press = 3.98633673376395
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   -17452.947   -17452.947   -17625.882   -17625.882     334.5546     334.5546    44197.941    44197.941   -51.209703   -51.209703 
   13000   -17458.215   -17458.215   -17629.014   -17629.014    330.42386    330.42386    44173.261    44173.261    512.61784    512.61784 
Loop time of 401.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.480 hours/ns, 2.492 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    | 400.3      | 400.3      | 400.3      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16313    | 0.16313    | 0.16313    |   0.0 |  0.04
Output  | 0.00021828 | 0.00021828 | 0.00021828 |   0.0 |  0.00
Modify  | 0.76378    | 0.76378    | 0.76378    |   0.0 |  0.19
Other   |            | 0.1039     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6177.00 ave        6177 max        6177 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:      541324.0 ave      541324 max      541324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541324
Ave neighs/atom = 135.33100
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 = 332.814794987242, Press = 0.639356731885481
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   -17458.215   -17458.215   -17629.014   -17629.014    330.42386    330.42386    44173.261    44173.261    512.61784    512.61784 
   14000   -17452.529   -17452.529   -17626.984   -17626.984    337.49387    337.49387    44205.266    44205.266   -470.79183   -470.79183 
Loop time of 426.445 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.457 hours/ns, 2.345 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    | 425.34     | 425.34     | 425.34     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17133    | 0.17133    | 0.17133    |   0.0 |  0.04
Output  | 0.00017622 | 0.00017622 | 0.00017622 |   0.0 |  0.00
Modify  | 0.8218     | 0.8218     | 0.8218     |   0.0 |  0.19
Other   |            | 0.1077     |            |       |  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:      541416.0 ave      541416 max      541416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541416
Ave neighs/atom = 135.35400
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 = 332.752978094794, Press = -4.0165152265616
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   -17452.529   -17452.529   -17626.984   -17626.984    337.49387    337.49387    44205.266    44205.266   -470.79183   -470.79183 
   15000   -17456.606   -17456.606   -17626.762   -17626.762    329.17959    329.17959    44230.393    44230.393   -1580.4399   -1580.4399 
Loop time of 421.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 117.091 hours/ns, 2.372 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    | 420.43     | 420.43     | 420.43     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17107    | 0.17107    | 0.17107    |   0.0 |  0.04
Output  | 0.00022909 | 0.00022909 | 0.00022909 |   0.0 |  0.00
Modify  | 0.81644    | 0.81644    | 0.81644    |   0.0 |  0.19
Other   |            | 0.1086     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6193.00 ave        6193 max        6193 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:      541362.0 ave      541362 max      541362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541362
Ave neighs/atom = 135.34050
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 = 332.694449044186, Press = 0.70016482166033
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   -17456.606   -17456.606   -17626.762   -17626.762    329.17959    329.17959    44230.393    44230.393   -1580.4399   -1580.4399 
   16000    -17452.02    -17452.02    -17624.94    -17624.94    334.52493    334.52493    44183.587    44183.587    652.16161    652.16161 
Loop time of 408.352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.212 ns/day, 113.431 hours/ns, 2.449 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    | 407.29     | 407.29     | 407.29     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16487    | 0.16487    | 0.16487    |   0.0 |  0.04
Output  | 0.00017887 | 0.00017887 | 0.00017887 |   0.0 |  0.00
Modify  | 0.78816    | 0.78816    | 0.78816    |   0.0 |  0.19
Other   |            | 0.1081     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6136.00 ave        6136 max        6136 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:      541100.0 ave      541100 max      541100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541100
Ave neighs/atom = 135.27500
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 = 332.809123052082, Press = 3.30772995716931
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    -17452.02    -17452.02    -17624.94    -17624.94    334.52493    334.52493    44183.587    44183.587    652.16161    652.16161 
   17000   -17457.082   -17457.082   -17628.911   -17628.911    332.41494    332.41494    44157.988    44157.988    1243.3066    1243.3066 
Loop time of 417.684 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 116.023 hours/ns, 2.394 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    | 416.58     | 416.58     | 416.58     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17013    | 0.17013    | 0.17013    |   0.0 |  0.04
Output  | 0.00023077 | 0.00023077 | 0.00023077 |   0.0 |  0.00
Modify  | 0.82036    | 0.82036    | 0.82036    |   0.0 |  0.20
Other   |            | 0.1092     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6242.00 ave        6242 max        6242 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:      541360.0 ave      541360 max      541360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541360
Ave neighs/atom = 135.34000
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 = 332.803600347713, Press = -2.38570181616645
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   -17457.082   -17457.082   -17628.911   -17628.911    332.41494    332.41494    44157.988    44157.988    1243.3066    1243.3066 
   18000   -17453.307   -17453.307   -17625.772   -17625.772    333.64418    333.64418    44268.461    44268.461   -2871.8076   -2871.8076 
Loop time of 379.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.440 hours/ns, 2.634 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    | 378.62     | 378.62     | 378.62     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1579     | 0.1579     | 0.1579     |   0.0 |  0.04
Output  | 0.00022933 | 0.00022933 | 0.00022933 |   0.0 |  0.00
Modify  | 0.71066    | 0.71066    | 0.71066    |   0.0 |  0.19
Other   |            | 0.09875    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6158.00 ave        6158 max        6158 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 = 332.858462339033, Press = -3.75264342166652
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 
   18000   -17453.307   -17453.307   -17625.772   -17625.772    333.64418    333.64418    44268.461    44268.461   -2871.8076   -2871.8076 
   19000   -17449.689   -17449.689   -17625.303   -17625.303    339.73706    339.73706     44227.66     44227.66   -1147.5537   -1147.5537 
Loop time of 401.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.485 hours/ns, 2.492 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    | 400.31     | 400.31     | 400.31     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16549    | 0.16549    | 0.16549    |   0.0 |  0.04
Output  | 0.00017681 | 0.00017681 | 0.00017681 |   0.0 |  0.00
Modify  | 0.76364    | 0.76364    | 0.76364    |   0.0 |  0.19
Other   |            | 0.1036     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6180.00 ave        6180 max        6180 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:      540916.0 ave      540916 max      540916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540916
Ave neighs/atom = 135.22900
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 = 332.883794559301, Press = 10.2138594184719
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   -17449.689   -17449.689   -17625.303   -17625.303    339.73706    339.73706     44227.66     44227.66   -1147.5537   -1147.5537 
   20000   -17454.719   -17454.719    -17624.94    -17624.94    329.30474    329.30474    44143.098    44143.098    2210.8296    2210.8296 
Loop time of 392.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 109.000 hours/ns, 2.548 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    | 391.4      | 391.4      | 391.4      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16152    | 0.16152    | 0.16152    |   0.0 |  0.04
Output  | 0.00022823 | 0.00022823 | 0.00022823 |   0.0 |  0.00
Modify  | 0.73825    | 0.73825    | 0.73825    |   0.0 |  0.19
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:        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:      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 = 333.033617430778, Press = 0.714238070082781
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   -17454.719   -17454.719    -17624.94    -17624.94    329.30474    329.30474    44143.098    44143.098    2210.8296    2210.8296 
   21000   -17448.247   -17448.247   -17625.524   -17625.524    342.95553    342.95553    44226.136    44226.136   -1073.5463   -1073.5463 
Loop time of 426.761 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.545 hours/ns, 2.343 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    | 425.66     | 425.66     | 425.66     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17034    | 0.17034    | 0.17034    |   0.0 |  0.04
Output  | 0.0002805  | 0.0002805  | 0.0002805  |   0.0 |  0.00
Modify  | 0.82196    | 0.82196    | 0.82196    |   0.0 |  0.19
Other   |            | 0.1091     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6196.00 ave        6196 max        6196 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:      541538.0 ave      541538 max      541538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541538
Ave neighs/atom = 135.38450
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 = 333.125974074019, Press = -0.993059083277483
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   -17448.247   -17448.247   -17625.524   -17625.524    342.95553    342.95553    44226.136    44226.136   -1073.5463   -1073.5463 
   22000   -17456.472   -17456.472   -17625.675   -17625.675    327.33585    327.33585    44203.144    44203.144   -342.86708   -342.86708 
Loop time of 426.275 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.410 hours/ns, 2.346 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    | 425.17     | 425.17     | 425.17     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17157    | 0.17157    | 0.17157    |   0.0 |  0.04
Output  | 0.00022179 | 0.00022179 | 0.00022179 |   0.0 |  0.00
Modify  | 0.82454    | 0.82454    | 0.82454    |   0.0 |  0.19
Other   |            | 0.1103     |            |       |  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:      541364.0 ave      541364 max      541364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541364
Ave neighs/atom = 135.34100
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 = 333.015990157081, Press = 1.39924656315232
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   -17456.472   -17456.472   -17625.675   -17625.675    327.33585    327.33585    44203.144    44203.144   -342.86708   -342.86708 
   23000    -17454.24    -17454.24   -17627.224   -17627.224    334.64841    334.64841    44188.484    44188.484    201.50475    201.50475 
Loop time of 413.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.786 hours/ns, 2.420 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    | 412.16     | 412.16     | 412.16     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16723    | 0.16723    | 0.16723    |   0.0 |  0.04
Output  | 0.00022657 | 0.00022657 | 0.00022657 |   0.0 |  0.00
Modify  | 0.7915     | 0.7915     | 0.7915     |   0.0 |  0.19
Other   |            | 0.1068     |            |       |  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:      541388.0 ave      541388 max      541388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541388
Ave neighs/atom = 135.34700
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 = 332.995783109412, Press = 0.979972234406015
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    -17454.24    -17454.24   -17627.224   -17627.224    334.64841    334.64841    44188.484    44188.484    201.50475    201.50475 
   24000   -17448.083   -17448.083   -17625.523   -17625.523    343.26817    343.26817    44189.593    44189.593    520.17925    520.17925 
Loop time of 425.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.069 hours/ns, 2.353 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    | 423.93     | 423.93     | 423.93     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17292    | 0.17292    | 0.17292    |   0.0 |  0.04
Output  | 0.00017627 | 0.00017627 | 0.00017627 |   0.0 |  0.00
Modify  | 0.83416    | 0.83416    | 0.83416    |   0.0 |  0.20
Other   |            | 0.1091     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6192.00 ave        6192 max        6192 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:      541308.0 ave      541308 max      541308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541308
Ave neighs/atom = 135.32700
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 = 332.945880403112, Press = -0.632894119491814
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   -17448.083   -17448.083   -17625.523   -17625.523    343.26817    343.26817    44189.593    44189.593    520.17925    520.17925 
   25000   -17453.516   -17453.516   -17626.155   -17626.155    333.98077    333.98077    44233.501    44233.501   -1419.0046   -1419.0046 
Loop time of 424.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.026 hours/ns, 2.354 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    | 423.79     | 423.79     | 423.79     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17059    | 0.17059    | 0.17059    |   0.0 |  0.04
Output  | 0.00017794 | 0.00017794 | 0.00017794 |   0.0 |  0.00
Modify  | 0.82532    | 0.82532    | 0.82532    |   0.0 |  0.19
Other   |            | 0.1093     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6188.00 ave        6188 max        6188 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:      541306.0 ave      541306 max      541306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541306
Ave neighs/atom = 135.32650
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 = 333.005702789752, Press = -1.13996628628328
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   -17453.516   -17453.516   -17626.155   -17626.155    333.98077    333.98077    44233.501    44233.501   -1419.0046   -1419.0046 
   26000    -17453.12    -17453.12   -17624.714   -17624.714    331.96071    331.96071    44215.553    44215.553   -802.28649   -802.28649 
Loop time of 406.852 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.212 ns/day, 113.014 hours/ns, 2.458 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    | 405.8      | 405.8      | 405.8      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16805    | 0.16805    | 0.16805    |   0.0 |  0.04
Output  | 0.00021857 | 0.00021857 | 0.00021857 |   0.0 |  0.00
Modify  | 0.77478    | 0.77478    | 0.77478    |   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:        6175.00 ave        6175 max        6175 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:      541174.0 ave      541174 max      541174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541174
Ave neighs/atom = 135.29350
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 = 333.019134579687, Press = 2.93514286299517
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    -17453.12    -17453.12   -17624.714   -17624.714    331.96071    331.96071    44215.553    44215.553   -802.28649   -802.28649 
   27000   -17452.052   -17452.052   -17624.295   -17624.295    333.21529    333.21529    44136.713    44136.713    2670.8557    2670.8557 
Loop time of 425.172 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.103 hours/ns, 2.352 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    | 424.06     | 424.06     | 424.06     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17187    | 0.17187    | 0.17187    |   0.0 |  0.04
Output  | 0.00022721 | 0.00022721 | 0.00022721 |   0.0 |  0.00
Modify  | 0.83163    | 0.83163    | 0.83163    |   0.0 |  0.20
Other   |            | 0.1093     |            |       |  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:      541298.0 ave      541298 max      541298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541298
Ave neighs/atom = 135.32450
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 = 332.953530899243, Press = 1.02848873159479
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 
   27000   -17452.052   -17452.052   -17624.295   -17624.295    333.21529    333.21529    44136.713    44136.713    2670.8557    2670.8557 
   28000   -17455.764   -17455.764   -17629.096   -17629.096    335.32152    335.32152    44201.047    44201.047   -479.95483   -479.95483 
Loop time of 424.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.829 hours/ns, 2.357 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    | 423.06     | 423.06     | 423.06     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17588    | 0.17588    | 0.17588    |   0.0 |  0.04
Output  | 0.0002822  | 0.0002822  | 0.0002822  |   0.0 |  0.00
Modify  | 0.83686    | 0.83686    | 0.83686    |   0.0 |  0.20
Other   |            | 0.1102     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6219.00 ave        6219 max        6219 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:      541618.0 ave      541618 max      541618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541618
Ave neighs/atom = 135.40450
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 = 332.95557295038, Press = -1.38011466889651
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 
   28000   -17455.764   -17455.764   -17629.096   -17629.096    335.32152    335.32152    44201.047    44201.047   -479.95483   -479.95483 
   29000   -17452.687   -17452.687   -17625.874   -17625.874     335.0428     335.0428    44215.933    44215.933    -792.9837    -792.9837 
Loop time of 404.639 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 112.400 hours/ns, 2.471 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    | 403.59     | 403.59     | 403.59     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16609    | 0.16609    | 0.16609    |   0.0 |  0.04
Output  | 0.00022309 | 0.00022309 | 0.00022309 |   0.0 |  0.00
Modify  | 0.7743     | 0.7743     | 0.7743     |   0.0 |  0.19
Other   |            | 0.106      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6198.00 ave        6198 max        6198 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 = 332.974762346183, Press = 0.461353027042455
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 
   29000   -17452.687   -17452.687   -17625.874   -17625.874     335.0428     335.0428    44215.933    44215.933    -792.9837    -792.9837 
   30000   -17456.733   -17456.733     -17627.9     -17627.9    331.13353    331.13353    44192.389    44192.389    5.4289686    5.4289686 
Loop time of 391.707 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.808 hours/ns, 2.553 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    | 390.71     | 390.71     | 390.71     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16105    | 0.16105    | 0.16105    |   0.0 |  0.04
Output  | 0.00017457 | 0.00017457 | 0.00017457 |   0.0 |  0.00
Modify  | 0.73366    | 0.73366    | 0.73366    |   0.0 |  0.19
Other   |            | 0.1014     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6188.00 ave        6188 max        6188 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:      541332.0 ave      541332 max      541332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541332
Ave neighs/atom = 135.33300
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 = 333.050451126834, Press = 0.598924551656163
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 
   30000   -17456.733   -17456.733     -17627.9     -17627.9    331.13353    331.13353    44192.389    44192.389    5.4289686    5.4289686 
   31000   -17452.035   -17452.035   -17624.155   -17624.155    332.97801    332.97801    44192.394    44192.394    352.10952    352.10952 
Loop time of 370.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.233 ns/day, 102.960 hours/ns, 2.698 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    | 369.72     | 369.72     | 369.72     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15273    | 0.15273    | 0.15273    |   0.0 |  0.04
Output  | 0.00017634 | 0.00017634 | 0.00017634 |   0.0 |  0.00
Modify  | 0.68545    | 0.68545    | 0.68545    |   0.0 |  0.18
Other   |            | 0.09944    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6176.00 ave        6176 max        6176 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:      541326.0 ave      541326 max      541326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541326
Ave neighs/atom = 135.33150
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44197.5365893622

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0