# 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 2.863657325506211*${_u_distance}
variable latticeconst_converted equal 2.863657325506211*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365732550621
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
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 (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5171943885    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5171943885/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5171943885/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5171943885/(1*1*${_u_distance})
variable      V0_metal equal 23483.5171943885/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5171943885*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5171943885 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_912636107108_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8514.5883   -8514.5883        -8580        -8580       253.15       253.15    23483.517    23483.517    2975.1562    2975.1562 
    1000   -8446.7035   -8446.7035   -8509.5405   -8509.5405    243.18602    243.18602    23731.146    23731.146   -2860.3134   -2860.3134 
Loop time of 143.284 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.603 ns/day, 39.801 hours/ns, 6.979 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    | 142.76     | 142.76     | 142.76     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10114    | 0.10114    | 0.10114    |   0.0 |  0.07
Output  | 0.00019262 | 0.00019262 | 0.00019262 |   0.0 |  0.00
Modify  | 0.36052    | 0.36052    | 0.36052    |   0.0 |  0.25
Other   |            | 0.0593     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8446.7035   -8446.7035   -8509.5405   -8509.5405    243.18602    243.18602    23731.146    23731.146   -2860.3134   -2860.3134 
    2000   -8446.6706   -8446.6706   -8510.7992   -8510.7992    248.18428    248.18428    23653.016    23653.016    2548.6507    2548.6507 
Loop time of 150.556 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.574 ns/day, 41.821 hours/ns, 6.642 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    | 150.04     | 150.04     | 150.04     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10228    | 0.10228    | 0.10228    |   0.0 |  0.07
Output  | 0.00021992 | 0.00021992 | 0.00021992 |   0.0 |  0.00
Modify  | 0.35769    | 0.35769    | 0.35769    |   0.0 |  0.24
Other   |            | 0.06004    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128022.0 ave      128022 max      128022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128022
Ave neighs/atom = 64.011000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8446.6706   -8446.6706   -8510.7992   -8510.7992    248.18428    248.18428    23653.016    23653.016    2548.6507    2548.6507 
    3000   -8447.9939   -8447.9939   -8513.5349   -8513.5349    253.65056    253.65056    23699.374    23699.374   -1079.4832   -1079.4832 
Loop time of 151.766 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.569 ns/day, 42.157 hours/ns, 6.589 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    | 151.24     | 151.24     | 151.24     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10116    | 0.10116    | 0.10116    |   0.0 |  0.07
Output  | 0.00028582 | 0.00028582 | 0.00028582 |   0.0 |  0.00
Modify  | 0.3641     | 0.3641     | 0.3641     |   0.0 |  0.24
Other   |            | 0.06105    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128076.0 ave      128076 max      128076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128076
Ave neighs/atom = 64.038000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8447.9939   -8447.9939   -8513.5349   -8513.5349    253.65056    253.65056    23699.374    23699.374   -1079.4832   -1079.4832 
    4000   -8445.4432   -8445.4432   -8510.5917   -8510.5917     252.1312     252.1312    23680.859    23680.859    705.92987    705.92987 
Loop time of 152.349 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.319 hours/ns, 6.564 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    | 151.82     | 151.82     | 151.82     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10081    | 0.10081    | 0.10081    |   0.0 |  0.07
Output  | 0.0001821  | 0.0001821  | 0.0001821  |   0.0 |  0.00
Modify  | 0.36395    | 0.36395    | 0.36395    |   0.0 |  0.24
Other   |            | 0.06069    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128016.0 ave      128016 max      128016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128016
Ave neighs/atom = 64.008000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8445.4432   -8445.4432   -8510.5917   -8510.5917     252.1312     252.1312    23680.859    23680.859    705.92987    705.92987 
    5000   -8448.6929   -8448.6929   -8512.4736   -8512.4736    246.83752    246.83752    23682.291    23682.291    119.14121    119.14121 
Loop time of 152.251 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.292 hours/ns, 6.568 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    | 151.72     | 151.72     | 151.72     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10195    | 0.10195    | 0.10195    |   0.0 |  0.07
Output  | 0.0001522  | 0.0001522  | 0.0001522  |   0.0 |  0.00
Modify  | 0.36594    | 0.36594    | 0.36594    |   0.0 |  0.24
Other   |            | 0.06048    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128028.0 ave      128028 max      128028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128028
Ave neighs/atom = 64.014000
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 = 251.68286465672, Press = -296.424434421424
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8448.6929   -8448.6929   -8512.4736   -8512.4736    246.83752    246.83752    23682.291    23682.291    119.14121    119.14121 
    6000   -8446.7063   -8446.7063   -8509.7948   -8509.7948    244.15887    244.15887    23671.635    23671.635    1476.2547    1476.2547 
Loop time of 149.888 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.636 hours/ns, 6.672 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    | 149.35     | 149.35     | 149.35     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099572   | 0.099572   | 0.099572   |   0.0 |  0.07
Output  | 0.00015101 | 0.00015101 | 0.00015101 |   0.0 |  0.00
Modify  | 0.37575    | 0.37575    | 0.37575    |   0.0 |  0.25
Other   |            | 0.05997    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128016.0 ave      128016 max      128016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128016
Ave neighs/atom = 64.008000
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 = 251.673500489099, Press = -5.70480504404487
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8446.7063   -8446.7063   -8509.7948   -8509.7948    244.15887    244.15887    23671.635    23671.635    1476.2547    1476.2547 
    7000   -8448.1136   -8448.1136   -8513.1757   -8513.1757    251.79685    251.79685    23717.125    23717.125   -2219.1359   -2219.1359 
Loop time of 151.341 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.571 ns/day, 42.039 hours/ns, 6.608 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    | 150.79     | 150.79     | 150.79     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10193    | 0.10193    | 0.10193    |   0.0 |  0.07
Output  | 0.00015229 | 0.00015229 | 0.00015229 |   0.0 |  0.00
Modify  | 0.38453    | 0.38453    | 0.38453    |   0.0 |  0.25
Other   |            | 0.06098    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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 = 252.288006278719, Press = -34.3614623435205
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8448.1136   -8448.1136   -8513.1757   -8513.1757    251.79685    251.79685    23717.125    23717.125   -2219.1359   -2219.1359 
    8000   -8444.5247   -8444.5247   -8512.6058   -8512.6058    263.48078    263.48078    23681.879    23681.879     448.4886     448.4886 
Loop time of 149.004 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.390 hours/ns, 6.711 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    | 148.47     | 148.47     | 148.47     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099858   | 0.099858   | 0.099858   |   0.0 |  0.07
Output  | 0.00015207 | 0.00015207 | 0.00015207 |   0.0 |  0.00
Modify  | 0.37263    | 0.37263    | 0.37263    |   0.0 |  0.25
Other   |            | 0.06015    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128014.0 ave      128014 max      128014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128014
Ave neighs/atom = 64.007000
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 = 253.342275659608, Press = 22.6601189621048
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8444.5247   -8444.5247   -8512.6058   -8512.6058    263.48078    263.48078    23681.879    23681.879     448.4886     448.4886 
    9000   -8447.3032   -8447.3032   -8513.2901   -8513.2901    255.37589    255.37589    23677.962    23677.962    451.21415    451.21415 
Loop time of 149.197 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.579 ns/day, 41.444 hours/ns, 6.703 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    | 148.67     | 148.67     | 148.67     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099005   | 0.099005   | 0.099005   |   0.0 |  0.07
Output  | 0.00015367 | 0.00015367 | 0.00015367 |   0.0 |  0.00
Modify  | 0.37084    | 0.37084    | 0.37084    |   0.0 |  0.25
Other   |            | 0.05996    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128004.0 ave      128004 max      128004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128004
Ave neighs/atom = 64.002000
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 = 253.64487928141, Press = -16.5896401747318
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8447.3032   -8447.3032   -8513.2901   -8513.2901    255.37589    255.37589    23677.962    23677.962    451.21415    451.21415 
   10000   -8446.9566   -8446.9566   -8510.1745   -8510.1745     244.6598     244.6598    23703.132    23703.132   -779.79577   -779.79577 
Loop time of 150.725 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.573 ns/day, 41.868 hours/ns, 6.635 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    | 150.19     | 150.19     | 150.19     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099897   | 0.099897   | 0.099897   |   0.0 |  0.07
Output  | 0.00015263 | 0.00015263 | 0.00015263 |   0.0 |  0.00
Modify  | 0.3776     | 0.3776     | 0.3776     |   0.0 |  0.25
Other   |            | 0.05977    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128044.0 ave      128044 max      128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022000
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 = 254.071409951588, Press = 3.30381203090534
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8446.9566   -8446.9566   -8510.1745   -8510.1745     244.6598     244.6598    23703.132    23703.132   -779.79577   -779.79577 
   11000   -8445.2767   -8445.2767   -8511.3436   -8511.3436    255.68573    255.68573    23658.056    23658.056    2386.7145    2386.7145 
Loop time of 149.066 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.407 hours/ns, 6.708 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    | 148.53     | 148.53     | 148.53     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098897   | 0.098897   | 0.098897   |   0.0 |  0.07
Output  | 0.00015179 | 0.00015179 | 0.00015179 |   0.0 |  0.00
Modify  | 0.37227    | 0.37227    | 0.37227    |   0.0 |  0.25
Other   |            | 0.05965    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128002.0 ave      128002 max      128002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128002
Ave neighs/atom = 64.001000
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 = 254.021819033194, Press = -3.48695137670598
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8445.2767   -8445.2767   -8511.3436   -8511.3436    255.68573    255.68573    23658.056    23658.056    2386.7145    2386.7145 
   12000   -8448.4202   -8448.4202   -8511.6455   -8511.6455    244.68838    244.68838    23715.159    23715.159   -1990.7939   -1990.7939 
Loop time of 147.61 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.003 hours/ns, 6.775 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    | 147.09     | 147.09     | 147.09     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09866    | 0.09866    | 0.09866    |   0.0 |  0.07
Output  | 0.00015075 | 0.00015075 | 0.00015075 |   0.0 |  0.00
Modify  | 0.36646    | 0.36646    | 0.36646    |   0.0 |  0.25
Other   |            | 0.05938    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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 = 254.254100047698, Press = -2.69777973967337
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8448.4202   -8448.4202   -8511.6455   -8511.6455    244.68838    244.68838    23715.159    23715.159   -1990.7939   -1990.7939 
   13000   -8444.8677   -8444.8677   -8512.8881   -8512.8881    263.24575    263.24575    23673.049    23673.049     1000.174     1000.174 
Loop time of 148.385 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.582 ns/day, 41.218 hours/ns, 6.739 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    | 147.85     | 147.85     | 147.85     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099666   | 0.099666   | 0.099666   |   0.0 |  0.07
Output  | 0.00019496 | 0.00019496 | 0.00019496 |   0.0 |  0.00
Modify  | 0.37095    | 0.37095    | 0.37095    |   0.0 |  0.25
Other   |            | 0.05952    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128018.0 ave      128018 max      128018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128018
Ave neighs/atom = 64.009000
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 = 254.210220447657, Press = 1.17152333390353
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8444.8677   -8444.8677   -8512.8881   -8512.8881    263.24575    263.24575    23673.049    23673.049     1000.174     1000.174 
   14000    -8448.253    -8448.253   -8511.5754   -8511.5754    245.06432    245.06432    23700.132    23700.132   -820.01807   -820.01807 
Loop time of 149.406 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.578 ns/day, 41.502 hours/ns, 6.693 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    | 148.87     | 148.87     | 148.87     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099763   | 0.099763   | 0.099763   |   0.0 |  0.07
Output  | 0.00015292 | 0.00015292 | 0.00015292 |   0.0 |  0.00
Modify  | 0.37245    | 0.37245    | 0.37245    |   0.0 |  0.25
Other   |            | 0.05925    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128046.0 ave      128046 max      128046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128046
Ave neighs/atom = 64.023000
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 = 254.206354711431, Press = -3.7298485003444
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -8448.253    -8448.253   -8511.5754   -8511.5754    245.06432    245.06432    23700.132    23700.132   -820.01807   -820.01807 
   15000   -8450.5687   -8450.5687   -8514.6756   -8514.6756    248.10053    248.10053    23674.114    23674.114    451.19501    451.19501 
Loop time of 150.426 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.574 ns/day, 41.785 hours/ns, 6.648 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    | 149.89     | 149.89     | 149.89     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10125    | 0.10125    | 0.10125    |   0.0 |  0.07
Output  | 0.00015363 | 0.00015363 | 0.00015363 |   0.0 |  0.00
Modify  | 0.37954    | 0.37954    | 0.37954    |   0.0 |  0.25
Other   |            | 0.0596     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128016.0 ave      128016 max      128016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128016
Ave neighs/atom = 64.008000
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 = 254.034640517922, Press = 1.02213121316429
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8450.5687   -8450.5687   -8514.6756   -8514.6756    248.10053    248.10053    23674.114    23674.114    451.19501    451.19501 
   16000   -8446.5433   -8446.5433   -8512.0195   -8512.0195    253.39961    253.39961    23689.839    23689.839    -216.4341    -216.4341 
Loop time of 150.593 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.574 ns/day, 41.831 hours/ns, 6.640 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    | 150.06     | 150.06     | 150.06     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10015    | 0.10015    | 0.10015    |   0.0 |  0.07
Output  | 0.00015365 | 0.00015365 | 0.00015365 |   0.0 |  0.00
Modify  | 0.37421    | 0.37421    | 0.37421    |   0.0 |  0.25
Other   |            | 0.06007    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128020.0 ave      128020 max      128020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128020
Ave neighs/atom = 64.010000
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 = 253.833986976464, Press = -4.13853171444936
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8446.5433   -8446.5433   -8512.0195   -8512.0195    253.39961    253.39961    23689.839    23689.839    -216.4341    -216.4341 
   17000   -8445.2991   -8445.2991   -8510.8486   -8510.8486     253.6834     253.6834    23692.731    23692.731   -107.70306   -107.70306 
Loop time of 150.679 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.573 ns/day, 41.855 hours/ns, 6.637 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    | 150.14     | 150.14     | 150.14     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10094    | 0.10094    | 0.10094    |   0.0 |  0.07
Output  | 0.00015243 | 0.00015243 | 0.00015243 |   0.0 |  0.00
Modify  | 0.37818    | 0.37818    | 0.37818    |   0.0 |  0.25
Other   |            | 0.06014    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128012.0 ave      128012 max      128012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128012
Ave neighs/atom = 64.006000
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 = 253.681469415439, Press = 4.05743833788073
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8445.2991   -8445.2991   -8510.8486   -8510.8486     253.6834     253.6834    23692.731    23692.731   -107.70306   -107.70306 
   18000   -8449.0544   -8449.0544   -8513.9316   -8513.9316     251.0814     251.0814    23667.582    23667.582     1101.912     1101.912 
Loop time of 150.093 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.693 hours/ns, 6.663 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    | 149.56     | 149.56     | 149.56     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.07
Output  | 0.0001543  | 0.0001543  | 0.0001543  |   0.0 |  0.00
Modify  | 0.37441    | 0.37441    | 0.37441    |   0.0 |  0.25
Other   |            | 0.06032    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128024.0 ave      128024 max      128024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128024
Ave neighs/atom = 64.012000
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 = 253.614882037057, Press = -7.72517106107958
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8449.0544   -8449.0544   -8513.9316   -8513.9316     251.0814     251.0814    23667.582    23667.582     1101.912     1101.912 
   19000   -8446.5827   -8446.5827   -8510.3982   -8510.3982    246.97251    246.97251    23709.933    23709.933   -1255.6165   -1255.6165 
Loop time of 149.27 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.579 ns/day, 41.464 hours/ns, 6.699 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    | 148.74     | 148.74     | 148.74     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099913   | 0.099913   | 0.099913   |   0.0 |  0.07
Output  | 0.00015083 | 0.00015083 | 0.00015083 |   0.0 |  0.00
Modify  | 0.37278    | 0.37278    | 0.37278    |   0.0 |  0.25
Other   |            | 0.06049    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128024.0 ave      128024 max      128024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128024
Ave neighs/atom = 64.012000
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 = 253.4335425192, Press = 2.37201637595165
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8446.5827   -8446.5827   -8510.3982   -8510.3982    246.97251    246.97251    23709.933    23709.933   -1255.6165   -1255.6165 
   20000   -8445.1984   -8445.1984   -8510.8645   -8510.8645     254.1346     254.1346    23661.597    23661.597    2085.0881    2085.0881 
Loop time of 150.69 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.573 ns/day, 41.858 hours/ns, 6.636 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    | 150.15     | 150.15     | 150.15     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10172    | 0.10172    | 0.10172    |   0.0 |  0.07
Output  | 0.00018576 | 0.00018576 | 0.00018576 |   0.0 |  0.00
Modify  | 0.37872    | 0.37872    | 0.37872    |   0.0 |  0.25
Other   |            | 0.0598     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128016.0 ave      128016 max      128016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128016
Ave neighs/atom = 64.008000
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 = 253.394609956901, Press = -2.00660445591989
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8445.1984   -8445.1984   -8510.8645   -8510.8645     254.1346     254.1346    23661.597    23661.597    2085.0881    2085.0881 
   21000   -8447.8696   -8447.8696   -8513.9781   -8513.9781    255.84657    255.84657     23714.69     23714.69   -2223.1692   -2223.1692 
Loop time of 151.182 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.571 ns/day, 41.995 hours/ns, 6.615 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    | 150.64     | 150.64     | 150.64     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10097    | 0.10097    | 0.10097    |   0.0 |  0.07
Output  | 0.00018972 | 0.00018972 | 0.00018972 |   0.0 |  0.00
Modify  | 0.38177    | 0.38177    | 0.38177    |   0.0 |  0.25
Other   |            | 0.06065    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128024.0 ave      128024 max      128024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128024
Ave neighs/atom = 64.012000
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 = 253.40164625309, Press = -1.02837233408241
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8447.8696   -8447.8696   -8513.9781   -8513.9781    255.84657    255.84657     23714.69     23714.69   -2223.1692   -2223.1692 
   22000   -8445.1353   -8445.1353   -8510.7109   -8510.7109    253.78435    253.78435    23670.638    23670.638    1507.0399    1507.0399 
Loop time of 150.848 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.573 ns/day, 41.902 hours/ns, 6.629 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    | 150.31     | 150.31     | 150.31     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10127    | 0.10127    | 0.10127    |   0.0 |  0.07
Output  | 0.0001985  | 0.0001985  | 0.0001985  |   0.0 |  0.00
Modify  | 0.37998    | 0.37998    | 0.37998    |   0.0 |  0.25
Other   |            | 0.06022    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128006.0 ave      128006 max      128006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128006
Ave neighs/atom = 64.003000
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 = 253.396692469214, Press = 0.894998967644327
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8445.1353   -8445.1353   -8510.7109   -8510.7109    253.78435    253.78435    23670.638    23670.638    1507.0399    1507.0399 
   23000    -8449.536    -8449.536   -8513.1954   -8513.1954    246.36858    246.36858    23698.764    23698.764   -971.46027   -971.46027 
Loop time of 150.595 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.574 ns/day, 41.832 hours/ns, 6.640 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    | 150.05     | 150.05     | 150.05     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10097    | 0.10097    | 0.10097    |   0.0 |  0.07
Output  | 0.00015513 | 0.00015513 | 0.00015513 |   0.0 |  0.00
Modify  | 0.3797     | 0.3797     | 0.3797     |   0.0 |  0.25
Other   |            | 0.06       |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128008.0 ave      128008 max      128008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128008
Ave neighs/atom = 64.004000
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 = 253.342737294842, Press = -3.02354877695635
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8449.536    -8449.536   -8513.1954   -8513.1954    246.36858    246.36858    23698.764    23698.764   -971.46027   -971.46027 
   24000     -8447.67     -8447.67   -8512.5306   -8512.5306    251.01707    251.01707    23675.049    23675.049     838.2013     838.2013 
Loop time of 150.984 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.572 ns/day, 41.940 hours/ns, 6.623 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    | 150.44     | 150.44     | 150.44     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10149    | 0.10149    | 0.10149    |   0.0 |  0.07
Output  | 0.00019109 | 0.00019109 | 0.00019109 |   0.0 |  0.00
Modify  | 0.38032    | 0.38032    | 0.38032    |   0.0 |  0.25
Other   |            | 0.06045    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128034.0 ave      128034 max      128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017000
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 = 253.356576874233, Press = 3.53639498983256
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000     -8447.67     -8447.67   -8512.5306   -8512.5306    251.01707    251.01707    23675.049    23675.049     838.2013     838.2013 
   25000   -8444.6729   -8444.6729    -8511.246    -8511.246    257.64475    257.64475    23683.645    23683.645     586.6968     586.6968 
Loop time of 148.438 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.582 ns/day, 41.233 hours/ns, 6.737 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    | 147.91     | 147.91     | 147.91     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099204   | 0.099204   | 0.099204   |   0.0 |  0.07
Output  | 0.00015944 | 0.00015944 | 0.00015944 |   0.0 |  0.00
Modify  | 0.36956    | 0.36956    | 0.36956    |   0.0 |  0.25
Other   |            | 0.05988    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128016.0 ave      128016 max      128016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128016
Ave neighs/atom = 64.008000
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 = 253.430009600428, Press = -5.28814096216572
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8444.6729   -8444.6729    -8511.246    -8511.246    257.64475    257.64475    23683.645    23683.645     586.6968     586.6968 
   26000   -8447.7922   -8447.7922   -8513.1105   -8513.1105    252.78857    252.78857    23696.594    23696.594   -792.92901   -792.92901 
Loop time of 150.249 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.575 ns/day, 41.736 hours/ns, 6.656 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    | 149.71     | 149.71     | 149.71     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099986   | 0.099986   | 0.099986   |   0.0 |  0.07
Output  | 0.00018811 | 0.00018811 | 0.00018811 |   0.0 |  0.00
Modify  | 0.3756     | 0.3756     | 0.3756     |   0.0 |  0.25
Other   |            | 0.06062    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128022.0 ave      128022 max      128022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128022
Ave neighs/atom = 64.011000
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 = 253.49168889963, Press = 0.72132480396762
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8447.7922   -8447.7922   -8513.1105   -8513.1105    252.78857    252.78857    23696.594    23696.594   -792.92901   -792.92901 
   27000   -8443.5042   -8443.5042   -8509.7039   -8509.7039    256.19971    256.19971     23680.03     23680.03    1123.2526    1123.2526 
Loop time of 151.236 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.571 ns/day, 42.010 hours/ns, 6.612 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    | 150.69     | 150.69     | 150.69     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10079    | 0.10079    | 0.10079    |   0.0 |  0.07
Output  | 0.00015347 | 0.00015347 | 0.00015347 |   0.0 |  0.00
Modify  | 0.38138    | 0.38138    | 0.38138    |   0.0 |  0.25
Other   |            | 0.0606     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128010.0 ave      128010 max      128010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128010
Ave neighs/atom = 64.005000
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 = 253.547910347779, Press = -0.889641192132365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8443.5042   -8443.5042   -8509.7039   -8509.7039    256.19971    256.19971     23680.03     23680.03    1123.2526    1123.2526 
   28000   -8445.8048   -8445.8048   -8512.4164   -8512.4164    257.79348    257.79348    23714.231    23714.231   -1847.8229   -1847.8229 
Loop time of 149.505 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.578 ns/day, 41.529 hours/ns, 6.689 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    | 148.97     | 148.97     | 148.97     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09958    | 0.09958    | 0.09958    |   0.0 |  0.07
Output  | 0.00015474 | 0.00015474 | 0.00015474 |   0.0 |  0.00
Modify  | 0.37253    | 0.37253    | 0.37253    |   0.0 |  0.25
Other   |            | 0.05984    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128016.0 ave      128016 max      128016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128016
Ave neighs/atom = 64.008000
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 = 253.508377681884, Press = -1.39398968800448
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8445.8048   -8445.8048   -8512.4164   -8512.4164    257.79348    257.79348    23714.231    23714.231   -1847.8229   -1847.8229 
   29000   -8449.3777   -8449.3777   -8514.1795   -8514.1795    250.78947    250.78947    23651.752    23651.752    2176.8625    2176.8625 
Loop time of 149.853 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.577 ns/day, 41.626 hours/ns, 6.673 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    | 149.32     | 149.32     | 149.32     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099466   | 0.099466   | 0.099466   |   0.0 |  0.07
Output  | 0.00015614 | 0.00015614 | 0.00015614 |   0.0 |  0.00
Modify  | 0.37562    | 0.37562    | 0.37562    |   0.0 |  0.25
Other   |            | 0.05929    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128028.0 ave      128028 max      128028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128028
Ave neighs/atom = 64.014000
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 = 253.470284697715, Press = 2.79070959795476
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8449.3777   -8449.3777   -8514.1795   -8514.1795    250.78947    250.78947    23651.752    23651.752    2176.8625    2176.8625 
   30000   -8446.9411   -8446.9411   -8512.7863   -8512.7863    254.82759    254.82759    23696.149    23696.149    -641.3724    -641.3724 
Loop time of 149.091 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.414 hours/ns, 6.707 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    | 148.56     | 148.56     | 148.56     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099643   | 0.099643   | 0.099643   |   0.0 |  0.07
Output  | 0.00045435 | 0.00045435 | 0.00045435 |   0.0 |  0.00
Modify  | 0.37313    | 0.37313    | 0.37313    |   0.0 |  0.25
Other   |            | 0.06002    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128012.0 ave      128012 max      128012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128012
Ave neighs/atom = 64.006000
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 = 253.366799539129, Press = -3.06174892356295
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8446.9411   -8446.9411   -8512.7863   -8512.7863    254.82759    254.82759    23696.149    23696.149    -641.3724    -641.3724 
   31000    -8448.413    -8448.413    -8514.239    -8514.239    254.75326    254.75326    23691.676    23691.676   -589.09435   -589.09435 
Loop time of 150.695 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.573 ns/day, 41.860 hours/ns, 6.636 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    | 150.16     | 150.16     | 150.16     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1002     | 0.1002     | 0.1002     |   0.0 |  0.07
Output  | 0.00015592 | 0.00015592 | 0.00015592 |   0.0 |  0.00
Modify  | 0.37834    | 0.37834    | 0.37834    |   0.0 |  0.25
Other   |            | 0.06091    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128026.0 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013000
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 = 253.357519273193, Press = 0.46367250920316
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -8448.413    -8448.413    -8514.239    -8514.239    254.75326    254.75326    23691.676    23691.676   -589.09435   -589.09435 
   32000   -8445.0356   -8445.0356   -8511.3836   -8511.3836    256.77374    256.77374    23682.326    23682.326      541.943      541.943 
Loop time of 149.551 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.578 ns/day, 41.542 hours/ns, 6.687 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    | 149.02     | 149.02     | 149.02     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099667   | 0.099667   | 0.099667   |   0.0 |  0.07
Output  | 0.00015364 | 0.00015364 | 0.00015364 |   0.0 |  0.00
Modify  | 0.37391    | 0.37391    | 0.37391    |   0.0 |  0.25
Other   |            | 0.06007    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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 = 253.409769201955, Press = -0.717020306545689
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8445.0356   -8445.0356   -8511.3836   -8511.3836    256.77374    256.77374    23682.326    23682.326      541.943      541.943 
   33000   -8448.3518   -8448.3518   -8513.7004   -8513.7004    252.90608    252.90608    23694.989    23694.989   -727.48253   -727.48253 
Loop time of 150.359 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.575 ns/day, 41.766 hours/ns, 6.651 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    | 149.82     | 149.82     | 149.82     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099998   | 0.099998   | 0.099998   |   0.0 |  0.07
Output  | 0.00015355 | 0.00015355 | 0.00015355 |   0.0 |  0.00
Modify  | 0.3767     | 0.3767     | 0.3767     |   0.0 |  0.25
Other   |            | 0.05938    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128022.0 ave      128022 max      128022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128022
Ave neighs/atom = 64.011000
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 = 253.403259254701, Press = -0.0533433890535279
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8448.3518   -8448.3518   -8513.7004   -8513.7004    252.90608    252.90608    23694.989    23694.989   -727.48253   -727.48253 
   34000   -8447.4708   -8447.4708   -8513.5812   -8513.5812     255.8542     255.8542    23670.013    23670.013    975.29444    975.29444 
Loop time of 151.672 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.570 ns/day, 42.131 hours/ns, 6.593 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    | 151.13     | 151.13     | 151.13     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10053    | 0.10053    | 0.10053    |   0.0 |  0.07
Output  | 0.00019776 | 0.00019776 | 0.00019776 |   0.0 |  0.00
Modify  | 0.38208    | 0.38208    | 0.38208    |   0.0 |  0.25
Other   |            | 0.06106    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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 = 253.377301667108, Press = -0.280273357410688
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8447.4708   -8447.4708   -8513.5812   -8513.5812     255.8542     255.8542    23670.013    23670.013    975.29444    975.29444 
   35000   -8448.3079   -8448.3079    -8513.174    -8513.174    251.03873    251.03873    23706.572    23706.572   -1572.2838   -1572.2838 
Loop time of 149.015 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.393 hours/ns, 6.711 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    | 148.48     | 148.48     | 148.48     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099541   | 0.099541   | 0.099541   |   0.0 |  0.07
Output  | 0.00015584 | 0.00015584 | 0.00015584 |   0.0 |  0.00
Modify  | 0.37314    | 0.37314    | 0.37314    |   0.0 |  0.25
Other   |            | 0.06004    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128010.0 ave      128010 max      128010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128010
Ave neighs/atom = 64.005000
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 = 253.284681450301, Press = -0.753919487971457
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8448.3079   -8448.3079    -8513.174    -8513.174    251.03873    251.03873    23706.572    23706.572   -1572.2838   -1572.2838 
   36000   -8445.1734   -8445.1734   -8512.9937   -8512.9937    262.47161    262.47161    23666.568    23666.568    1484.2701    1484.2701 
Loop time of 149.1 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.579 ns/day, 41.417 hours/ns, 6.707 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    | 148.57     | 148.57     | 148.57     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098764   | 0.098764   | 0.098764   |   0.0 |  0.07
Output  | 0.00015564 | 0.00015564 | 0.00015564 |   0.0 |  0.00
Modify  | 0.36973    | 0.36973    | 0.36973    |   0.0 |  0.25
Other   |            | 0.05951    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128032.0 ave      128032 max      128032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128032
Ave neighs/atom = 64.016000
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 = 253.272399238705, Press = 0.778211599073649
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8445.1734   -8445.1734   -8512.9937   -8512.9937    262.47161    262.47161    23666.568    23666.568    1484.2701    1484.2701 
   37000    -8447.781    -8447.781   -8512.5851   -8512.5851    250.79865    250.79865    23698.059    23698.059   -855.82255   -855.82255 
Loop time of 150.287 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.575 ns/day, 41.747 hours/ns, 6.654 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    | 149.75     | 149.75     | 149.75     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10055    | 0.10055    | 0.10055    |   0.0 |  0.07
Output  | 0.00015353 | 0.00015353 | 0.00015353 |   0.0 |  0.00
Modify  | 0.37609    | 0.37609    | 0.37609    |   0.0 |  0.25
Other   |            | 0.05958    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128022.0 ave      128022 max      128022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128022
Ave neighs/atom = 64.011000
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 = 253.297458753322, Press = -2.65599459774693
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -8447.781    -8447.781   -8512.5851   -8512.5851    250.79865    250.79865    23698.059    23698.059   -855.82255   -855.82255 
   38000   -8447.7956   -8447.7956    -8513.317    -8513.317    253.57429    253.57429    23700.187    23700.187   -993.47874   -993.47874 
Loop time of 148.896 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.360 hours/ns, 6.716 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    | 148.36     | 148.36     | 148.36     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10051    | 0.10051    | 0.10051    |   0.0 |  0.07
Output  | 0.00015385 | 0.00015385 | 0.00015385 |   0.0 |  0.00
Modify  | 0.37229    | 0.37229    | 0.37229    |   0.0 |  0.25
Other   |            | 0.06039    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128022.0 ave      128022 max      128022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128022
Ave neighs/atom = 64.011000
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 = 253.336781799955, Press = 0.935838622047298
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8447.7956   -8447.7956    -8513.317    -8513.317    253.57429    253.57429    23700.187    23700.187   -993.47874   -993.47874 
   39000   -8446.3852   -8446.3852   -8512.3811   -8512.3811    255.41074    255.41074    23669.102    23669.102    1387.7705    1387.7705 
Loop time of 147.837 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.066 hours/ns, 6.764 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    | 147.31     | 147.31     | 147.31     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098372   | 0.098372   | 0.098372   |   0.0 |  0.07
Output  | 0.00015416 | 0.00015416 | 0.00015416 |   0.0 |  0.00
Modify  | 0.36784    | 0.36784    | 0.36784    |   0.0 |  0.25
Other   |            | 0.05917    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128014.0 ave      128014 max      128014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128014
Ave neighs/atom = 64.007000
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 = 253.275329965847, Press = -0.416004805997657
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8446.3852   -8446.3852   -8512.3811   -8512.3811    255.41074    255.41074    23669.102    23669.102    1387.7705    1387.7705 
   40000    -8450.145    -8450.145   -8513.1355   -8513.1355    243.77962    243.77962     23697.77     23697.77   -973.25068   -973.25068 
Loop time of 147.715 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.032 hours/ns, 6.770 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    | 147.19     | 147.19     | 147.19     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098721   | 0.098721   | 0.098721   |   0.0 |  0.07
Output  | 0.00015213 | 0.00015213 | 0.00015213 |   0.0 |  0.00
Modify  | 0.36645    | 0.36645    | 0.36645    |   0.0 |  0.25
Other   |            | 0.05919    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128026.0 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013000
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 = 253.225625306217, Press = -0.695484430669845
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -8450.145    -8450.145   -8513.1355   -8513.1355    243.77962    243.77962     23697.77     23697.77   -973.25068   -973.25068 
   41000   -8445.9209   -8445.9209   -8512.4979   -8512.4979    257.65982    257.65982    23677.937    23677.937    704.19985    704.19985 
Loop time of 149.654 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.577 ns/day, 41.571 hours/ns, 6.682 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    | 149.12     | 149.12     | 149.12     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099684   | 0.099684   | 0.099684   |   0.0 |  0.07
Output  | 0.00015337 | 0.00015337 | 0.00015337 |   0.0 |  0.00
Modify  | 0.37398    | 0.37398    | 0.37398    |   0.0 |  0.25
Other   |            | 0.05963    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23687.5403506332

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0