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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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_461927113651_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43665.961    43665.961    3200.9062    3200.9062 
    1000   -17530.478   -17530.478   -17660.773   -17660.773    252.06487    252.06487    44058.236    44058.236   -1336.0233   -1336.0233 
Loop time of 384.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.722 hours/ns, 2.603 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    | 383.16     | 383.16     | 383.16     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16315    | 0.16315    | 0.16315    |   0.0 |  0.04
Output  | 0.00023015 | 0.00023015 | 0.00023015 |   0.0 |  0.00
Modify  | 0.77751    | 0.77751    | 0.77751    |   0.0 |  0.20
Other   |            | 0.1026     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17530.478   -17530.478   -17660.773   -17660.773    252.06487    252.06487    44058.236    44058.236   -1336.0233   -1336.0233 
    2000   -17537.335   -17537.335   -17671.861   -17671.861    260.24971    260.24971    44000.801    44000.801    314.68394    314.68394 
Loop time of 398.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.707 hours/ns, 2.509 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    | 397.53     | 397.53     | 397.53     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15802    | 0.15802    | 0.15802    |   0.0 |  0.04
Output  | 0.0002134  | 0.0002134  | 0.0002134  |   0.0 |  0.00
Modify  | 0.75495    | 0.75495    | 0.75495    |   0.0 |  0.19
Other   |            | 0.1007     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342618.0 ave      342618 max      342618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342618
Ave neighs/atom = 85.654500
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17537.335   -17537.335   -17671.861   -17671.861    260.24971    260.24971    44000.801    44000.801    314.68394    314.68394 
    3000   -17537.766   -17537.766   -17667.163   -17667.163    250.32721    250.32721    44009.686    44009.686      249.756      249.756 
Loop time of 396.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.218 ns/day, 110.091 hours/ns, 2.523 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    | 395.31     | 395.31     | 395.31     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15861    | 0.15861    | 0.15861    |   0.0 |  0.04
Output  | 0.00028646 | 0.00028646 | 0.00028646 |   0.0 |  0.00
Modify  | 0.75927    | 0.75927    | 0.75927    |   0.0 |  0.19
Other   |            | 0.1006     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342790.0 ave      342790 max      342790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342790
Ave neighs/atom = 85.697500
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17537.766   -17537.766   -17667.163   -17667.163    250.32721    250.32721    44009.686    44009.686      249.756      249.756 
    4000   -17535.157   -17535.157   -17662.212   -17662.212    245.79608    245.79608     44018.08     44018.08    256.52898    256.52898 
Loop time of 415.548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.430 hours/ns, 2.406 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 414.49     | 414.49     | 414.49     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16311    | 0.16311    | 0.16311    |   0.0 |  0.04
Output  | 0.00025485 | 0.00025485 | 0.00025485 |   0.0 |  0.00
Modify  | 0.79372    | 0.79372    | 0.79372    |   0.0 |  0.19
Other   |            | 0.1026     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342790.0 ave      342790 max      342790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342790
Ave neighs/atom = 85.697500
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17535.157   -17535.157   -17662.212   -17662.212    245.79608    245.79608     44018.08     44018.08    256.52898    256.52898 
    5000    -17539.18    -17539.18   -17669.527   -17669.527    252.16533    252.16533    43989.978    43989.978    962.66332    962.66332 
Loop time of 412.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.613 hours/ns, 2.424 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    | 411.53     | 411.53     | 411.53     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16382    | 0.16382    | 0.16382    |   0.0 |  0.04
Output  | 0.00018052 | 0.00018052 | 0.00018052 |   0.0 |  0.00
Modify  | 0.80375    | 0.80375    | 0.80375    |   0.0 |  0.19
Other   |            | 0.1035     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342778.0 ave      342778 max      342778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342778
Ave neighs/atom = 85.694500
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 = 251.099301568321, Press = -493.797983111411
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -17539.18    -17539.18   -17669.527   -17669.527    252.16533    252.16533    43989.978    43989.978    962.66332    962.66332 
    6000   -17534.389   -17534.389   -17665.819   -17665.819    254.26065    254.26065    44070.297    44070.297   -2177.9958   -2177.9958 
Loop time of 416.478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.688 hours/ns, 2.401 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    | 415.37     | 415.37     | 415.37     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16767    | 0.16767    | 0.16767    |   0.0 |  0.04
Output  | 0.00017759 | 0.00017759 | 0.00017759 |   0.0 |  0.00
Modify  | 0.83837    | 0.83837    | 0.83837    |   0.0 |  0.20
Other   |            | 0.1055     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342906.0 ave      342906 max      342906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342906
Ave neighs/atom = 85.726500
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 = 252.847942933622, Press = -28.389203743171
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17534.389   -17534.389   -17665.819   -17665.819    254.26065    254.26065    44070.297    44070.297   -2177.9958   -2177.9958 
    7000   -17538.366   -17538.366   -17666.556   -17666.556    247.99124    247.99124    43960.991    43960.991    2249.6143    2249.6143 
Loop time of 407.517 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.212 ns/day, 113.199 hours/ns, 2.454 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    | 406.45     | 406.45     | 406.45     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1629     | 0.1629     | 0.1629     |   0.0 |  0.04
Output  | 0.00017827 | 0.00017827 | 0.00017827 |   0.0 |  0.00
Modify  | 0.8045     | 0.8045     | 0.8045     |   0.0 |  0.20
Other   |            | 0.1027     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342648.0 ave      342648 max      342648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342648
Ave neighs/atom = 85.662000
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 = 252.99415622633, Press = 8.12398235672958
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17538.366   -17538.366   -17666.556   -17666.556    247.99124    247.99124    43960.991    43960.991    2249.6143    2249.6143 
    8000   -17536.623   -17536.623   -17666.268   -17666.268    250.80749    250.80749    44022.224    44022.224   -209.97852   -209.97852 
Loop time of 416.629 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.730 hours/ns, 2.400 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    | 415.53     | 415.53     | 415.53     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1648     | 0.1648     | 0.1648     |   0.0 |  0.04
Output  | 0.00023691 | 0.00023691 | 0.00023691 |   0.0 |  0.00
Modify  | 0.82576    | 0.82576    | 0.82576    |   0.0 |  0.20
Other   |            | 0.1041     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342880.0 ave      342880 max      342880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342880
Ave neighs/atom = 85.720000
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 = 252.883797466634, Press = -18.6092556533904
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17536.623   -17536.623   -17666.268   -17666.268    250.80749    250.80749    44022.224    44022.224   -209.97852   -209.97852 
    9000   -17540.694   -17540.694   -17672.208   -17672.208    254.42403    254.42403    44016.751    44016.751   -496.03161   -496.03161 
Loop time of 390.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.487 hours/ns, 2.560 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    | 389.53     | 389.53     | 389.53     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15769    | 0.15769    | 0.15769    |   0.0 |  0.04
Output  | 0.00018095 | 0.00018095 | 0.00018095 |   0.0 |  0.00
Modify  | 0.76361    | 0.76361    | 0.76361    |   0.0 |  0.20
Other   |            | 0.1002     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342806.0 ave      342806 max      342806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342806
Ave neighs/atom = 85.701500
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 = 252.49089250003, Press = -4.28629523729772
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17540.694   -17540.694   -17672.208   -17672.208    254.42403    254.42403    44016.751    44016.751   -496.03161   -496.03161 
   10000   -17535.829   -17535.829   -17665.652   -17665.652    251.15155    251.15155    44007.261    44007.261    438.29679    438.29679 
Loop time of 357.434 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.242 ns/day, 99.287 hours/ns, 2.798 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    | 356.52     | 356.52     | 356.52     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14764    | 0.14764    | 0.14764    |   0.0 |  0.04
Output  | 0.00017876 | 0.00017876 | 0.00017876 |   0.0 |  0.00
Modify  | 0.66985    | 0.66985    | 0.66985    |   0.0 |  0.19
Other   |            | 0.09406    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342940.0 ave      342940 max      342940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342940
Ave neighs/atom = 85.735000
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 = 252.537622884333, Press = -6.73184332412651
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17535.829   -17535.829   -17665.652   -17665.652    251.15155    251.15155    44007.261    44007.261    438.29679    438.29679 
   11000   -17542.295   -17542.295   -17671.556   -17671.556    250.06425    250.06425    44016.756    44016.756     -424.682     -424.682 
Loop time of 388.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 107.938 hours/ns, 2.573 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    | 387.55     | 387.55     | 387.55     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15798    | 0.15798    | 0.15798    |   0.0 |  0.04
Output  | 0.00021933 | 0.00021933 | 0.00021933 |   0.0 |  0.00
Modify  | 0.76411    | 0.76411    | 0.76411    |   0.0 |  0.20
Other   |            | 0.09944    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342810.0 ave      342810 max      342810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342810
Ave neighs/atom = 85.702500
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 = 252.416840790338, Press = -5.93294739088783
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17542.295   -17542.295   -17671.556   -17671.556    250.06425    250.06425    44016.756    44016.756     -424.682     -424.682 
   12000   -17536.913   -17536.913   -17663.706   -17663.706    245.28847    245.28847    44006.842    44006.842     600.8985     600.8985 
Loop time of 397.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.381 hours/ns, 2.517 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    | 396.33     | 396.33     | 396.33     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15946    | 0.15946    | 0.15946    |   0.0 |  0.04
Output  | 0.00017798 | 0.00017798 | 0.00017798 |   0.0 |  0.00
Modify  | 0.78135    | 0.78135    | 0.78135    |   0.0 |  0.20
Other   |            | 0.1012     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342934.0 ave      342934 max      342934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342934
Ave neighs/atom = 85.733500
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 = 252.394513577265, Press = -1.94206256852283
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17536.913   -17536.913   -17663.706   -17663.706    245.28847    245.28847    44006.842    44006.842     600.8985     600.8985 
   13000   -17537.264   -17537.264   -17666.449   -17666.449    249.91701    249.91701    43994.703    43994.703    985.92256    985.92256 
Loop time of 419.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.392 hours/ns, 2.387 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 417.9      | 417.9      | 417.9      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1661     | 0.1661     | 0.1661     |   0.0 |  0.04
Output  | 0.00017896 | 0.00017896 | 0.00017896 |   0.0 |  0.00
Modify  | 0.84084    | 0.84084    | 0.84084    |   0.0 |  0.20
Other   |            | 0.1043     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342796.0 ave      342796 max      342796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342796
Ave neighs/atom = 85.699000
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 = 252.438522924943, Press = -7.50278099616368
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17537.264   -17537.264   -17666.449   -17666.449    249.91701    249.91701    43994.703    43994.703    985.92256    985.92256 
   14000   -17536.362   -17536.362   -17667.383   -17667.383    253.46881    253.46881    44059.563    44059.563   -1830.8996   -1830.8996 
Loop time of 411.921 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.210 ns/day, 114.422 hours/ns, 2.428 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 410.84     | 410.84     | 410.84     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16461    | 0.16461    | 0.16461    |   0.0 |  0.04
Output  | 0.00017861 | 0.00017861 | 0.00017861 |   0.0 |  0.00
Modify  | 0.81702    | 0.81702    | 0.81702    |   0.0 |  0.20
Other   |            | 0.1035     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342838.0 ave      342838 max      342838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342838
Ave neighs/atom = 85.709500
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 = 252.555600321212, Press = -1.9038291682235
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17536.362   -17536.362   -17667.383   -17667.383    253.46881    253.46881    44059.563    44059.563   -1830.8996   -1830.8996 
   15000   -17533.329   -17533.329   -17666.021   -17666.021    256.70166    256.70166    43976.036    43976.036    1847.5387    1847.5387 
Loop time of 417.142 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.873 hours/ns, 2.397 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    | 416.04     | 416.04     | 416.04     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16445    | 0.16445    | 0.16445    |   0.0 |  0.04
Output  | 0.0005204  | 0.0005204  | 0.0005204  |   0.0 |  0.00
Modify  | 0.82939    | 0.82939    | 0.82939    |   0.0 |  0.20
Other   |            | 0.104      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342720.0 ave      342720 max      342720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342720
Ave neighs/atom = 85.680000
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 = 252.541508096374, Press = -0.664099591202723
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17533.329   -17533.329   -17666.021   -17666.021    256.70166    256.70166    43976.036    43976.036    1847.5387    1847.5387 
   16000   -17538.624   -17538.624   -17669.835   -17669.835    253.83602    253.83602    44035.162    44035.162    -1024.718    -1024.718 
Loop time of 413.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.732 hours/ns, 2.421 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 411.94     | 411.94     | 411.94     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16381    | 0.16381    | 0.16381    |   0.0 |  0.04
Output  | 0.00025241 | 0.00025241 | 0.00025241 |   0.0 |  0.00
Modify  | 0.82287    | 0.82287    | 0.82287    |   0.0 |  0.20
Other   |            | 0.1037     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342916.0 ave      342916 max      342916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342916
Ave neighs/atom = 85.729000
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 = 252.740835419888, Press = -5.72573485056493
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17538.624   -17538.624   -17669.835   -17669.835    253.83602    253.83602    44035.162    44035.162    -1024.718    -1024.718 
   17000   -17532.658   -17532.658   -17665.285   -17665.285    256.57549    256.57549    44023.788    44023.788   -51.443692   -51.443692 
Loop time of 398.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.605 hours/ns, 2.511 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 397.13     | 397.13     | 397.13     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15958    | 0.15958    | 0.15958    |   0.0 |  0.04
Output  | 0.00023844 | 0.00023844 | 0.00023844 |   0.0 |  0.00
Modify  | 0.78534    | 0.78534    | 0.78534    |   0.0 |  0.20
Other   |            | 0.1009     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342892.0 ave      342892 max      342892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342892
Ave neighs/atom = 85.723000
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 = 252.889913668568, Press = 0.760977572781318
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17532.658   -17532.658   -17665.285   -17665.285    256.57549    256.57549    44023.788    44023.788   -51.443692   -51.443692 
   18000   -17536.372   -17536.372   -17667.359   -17667.359    253.40429    253.40429    43990.402    43990.402    1089.9418    1089.9418 
Loop time of 406.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.213 ns/day, 112.884 hours/ns, 2.461 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    | 405.32     | 405.32     | 405.32     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16125    | 0.16125    | 0.16125    |   0.0 |  0.04
Output  | 0.0001805  | 0.0001805  | 0.0001805  |   0.0 |  0.00
Modify  | 0.80316    | 0.80316    | 0.80316    |   0.0 |  0.20
Other   |            | 0.1025     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342784.0 ave      342784 max      342784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342784
Ave neighs/atom = 85.696000
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 = 252.878565316787, Press = -4.89829900302354
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17536.372   -17536.372   -17667.359   -17667.359    253.40429    253.40429    43990.402    43990.402    1089.9418    1089.9418 
   19000   -17539.433   -17539.433   -17669.519   -17669.519    251.66073    251.66073    44055.773    44055.773   -1847.9304   -1847.9304 
Loop time of 416.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.784 hours/ns, 2.399 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 415.72     | 415.72     | 415.72     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16476    | 0.16476    | 0.16476    |   0.0 |  0.04
Output  | 0.00018667 | 0.00018667 | 0.00018667 |   0.0 |  0.00
Modify  | 0.83598    | 0.83598    | 0.83598    |   0.0 |  0.20
Other   |            | 0.1045     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342902.0 ave      342902 max      342902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342902
Ave neighs/atom = 85.725500
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 = 252.856924188652, Press = -2.13941179057307
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17539.433   -17539.433   -17669.519   -17669.519    251.66073    251.66073    44055.773    44055.773   -1847.9304   -1847.9304 
   20000   -17537.657   -17537.657   -17665.965   -17665.965    248.22018    248.22018    43974.935    43974.935    1752.5324    1752.5324 
Loop time of 400.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.222 hours/ns, 2.498 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    | 399.36     | 399.36     | 399.36     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15948    | 0.15948    | 0.15948    |   0.0 |  0.04
Output  | 0.00021689 | 0.00021689 | 0.00021689 |   0.0 |  0.00
Modify  | 0.7792     | 0.7792     | 0.7792     |   0.0 |  0.19
Other   |            | 0.1009     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342740.0 ave      342740 max      342740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342740
Ave neighs/atom = 85.685000
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 = 252.955316536137, Press = -0.968045106163635
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17537.657   -17537.657   -17665.965   -17665.965    248.22018    248.22018    43974.935    43974.935    1752.5324    1752.5324 
   21000   -17535.198   -17535.198   -17667.735   -17667.735    256.40216    256.40216    44035.353    44035.353   -805.07606   -805.07606 
Loop time of 357.431 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.242 ns/day, 99.286 hours/ns, 2.798 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 356.52     | 356.52     | 356.52     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14765    | 0.14765    | 0.14765    |   0.0 |  0.04
Output  | 0.00017831 | 0.00017831 | 0.00017831 |   0.0 |  0.00
Modify  | 0.67021    | 0.67021    | 0.67021    |   0.0 |  0.19
Other   |            | 0.09343    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342924.0 ave      342924 max      342924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342924
Ave neighs/atom = 85.731000
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 = 252.9577115111, Press = -4.29739920567586
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17535.198   -17535.198   -17667.735   -17667.735    256.40216    256.40216    44035.353    44035.353   -805.07606   -805.07606 
   22000   -17540.281   -17540.281   -17672.317   -17672.317    255.43276    255.43276    44014.813    44014.813   -409.73411   -409.73411 
Loop time of 357.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.242 ns/day, 99.249 hours/ns, 2.799 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 356.39     | 356.39     | 356.39     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14804    | 0.14804    | 0.14804    |   0.0 |  0.04
Output  | 0.00017911 | 0.00017911 | 0.00017911 |   0.0 |  0.00
Modify  | 0.67102    | 0.67102    | 0.67102    |   0.0 |  0.19
Other   |            | 0.09249    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342830.0 ave      342830 max      342830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342830
Ave neighs/atom = 85.707500
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 = 252.921769435439, Press = -0.0429765922483824
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17540.281   -17540.281   -17672.317   -17672.317    255.43276    255.43276    44014.813    44014.813   -409.73411   -409.73411 
   23000   -17535.417   -17535.417   -17667.186   -17667.186    254.91553    254.91553    43981.365    43981.365    1431.9977    1431.9977 
Loop time of 357.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.242 ns/day, 99.301 hours/ns, 2.797 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 356.57     | 356.57     | 356.57     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1475     | 0.1475     | 0.1475     |   0.0 |  0.04
Output  | 0.00018078 | 0.00018078 | 0.00018078 |   0.0 |  0.00
Modify  | 0.67328    | 0.67328    | 0.67328    |   0.0 |  0.19
Other   |            | 0.0915     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342926.0 ave      342926 max      342926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342926
Ave neighs/atom = 85.731500
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 = 252.863597367494, Press = -2.8577520618422
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17535.417   -17535.417   -17667.186   -17667.186    254.91553    254.91553    43981.365    43981.365    1431.9977    1431.9977 
   24000   -17532.326   -17532.326   -17665.681   -17665.681    257.98413    257.98413    44076.895    44076.895   -2439.4225   -2439.4225 
Loop time of 358.736 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.241 ns/day, 99.649 hours/ns, 2.788 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 357.82     | 357.82     | 357.82     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1479     | 0.1479     | 0.1479     |   0.0 |  0.04
Output  | 0.00018354 | 0.00018354 | 0.00018354 |   0.0 |  0.00
Modify  | 0.67322    | 0.67322    | 0.67322    |   0.0 |  0.19
Other   |            | 0.09319    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342882.0 ave      342882 max      342882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342882
Ave neighs/atom = 85.720500
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 = 252.964177789816, Press = -1.86148373766386
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17532.326   -17532.326   -17665.681   -17665.681    257.98413    257.98413    44076.895    44076.895   -2439.4225   -2439.4225 
   25000   -17539.092   -17539.092   -17669.141   -17669.141    251.58931    251.58931    43972.241    43972.241    1631.3187    1631.3187 
Loop time of 383.144 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.429 hours/ns, 2.610 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    | 382.15     | 382.15     | 382.15     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15327    | 0.15327    | 0.15327    |   0.0 |  0.04
Output  | 0.00017777 | 0.00017777 | 0.00017777 |   0.0 |  0.00
Modify  | 0.74236    | 0.74236    | 0.74236    |   0.0 |  0.19
Other   |            | 0.0977     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342660.0 ave      342660 max      342660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342660
Ave neighs/atom = 85.665000
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 = 252.993495448824, Press = 0.643918981667945
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17539.092   -17539.092   -17669.141   -17669.141    251.58931    251.58931    43972.241    43972.241    1631.3187    1631.3187 
   26000   -17533.762   -17533.762   -17663.951   -17663.951    251.85933    251.85933    44022.248    44022.248    64.513704    64.513704 
Loop time of 409.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.825 hours/ns, 2.440 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.69     | 408.69     | 408.69     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16193    | 0.16193    | 0.16193    |   0.0 |  0.04
Output  | 0.00018014 | 0.00018014 | 0.00018014 |   0.0 |  0.00
Modify  | 0.81071    | 0.81071    | 0.81071    |   0.0 |  0.20
Other   |            | 0.1032     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343050.0 ave      343050 max      343050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343050
Ave neighs/atom = 85.762500
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 = 253.027664473471, Press = -2.60368392959572
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17533.762   -17533.762   -17663.951   -17663.951    251.85933    251.85933    44022.248    44022.248    64.513704    64.513704 
   27000   -17537.951   -17537.951   -17671.029   -17671.029    257.44927    257.44927    44029.946    44029.946   -976.47709   -976.47709 
Loop time of 411.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.210 ns/day, 114.231 hours/ns, 2.432 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    | 410.13     | 410.13     | 410.13     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1643     | 0.1643     | 0.1643     |   0.0 |  0.04
Output  | 0.0002479  | 0.0002479  | 0.0002479  |   0.0 |  0.00
Modify  | 0.82697    | 0.82697    | 0.82697    |   0.0 |  0.20
Other   |            | 0.1042     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342806.0 ave      342806 max      342806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342806
Ave neighs/atom = 85.701500
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 = 253.108466012423, Press = -0.748471021122598
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17537.951   -17537.951   -17671.029   -17671.029    257.44927    257.44927    44029.946    44029.946   -976.47709   -976.47709 
   28000   -17532.849   -17532.849   -17664.814   -17664.814    255.29445    255.29445    43997.465    43997.465    1072.6409    1072.6409 
Loop time of 383.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.436 hours/ns, 2.610 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    | 382.17     | 382.17     | 382.17     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15517    | 0.15517    | 0.15517    |   0.0 |  0.04
Output  | 0.00018047 | 0.00018047 | 0.00018047 |   0.0 |  0.00
Modify  | 0.74651    | 0.74651    | 0.74651    |   0.0 |  0.19
Other   |            | 0.0995     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342766.0 ave      342766 max      342766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342766
Ave neighs/atom = 85.691500
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 = 253.132887468083, Press = -1.68102722770466
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17532.849   -17532.849   -17664.814   -17664.814    255.29445    255.29445    43997.465    43997.465    1072.6409    1072.6409 
   29000   -17536.304   -17536.304   -17667.488   -17667.488    253.78281    253.78281    44057.142    44057.142   -1755.2488   -1755.2488 
Loop time of 416.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.682 hours/ns, 2.401 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 415.35     | 415.35     | 415.35     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1648     | 0.1648     | 0.1648     |   0.0 |  0.04
Output  | 0.00024469 | 0.00024469 | 0.00024469 |   0.0 |  0.00
Modify  | 0.83105    | 0.83105    | 0.83105    |   0.0 |  0.20
Other   |            | 0.1051     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342756.0 ave      342756 max      342756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342756
Ave neighs/atom = 85.689000
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 = 253.138024380153, Press = -2.19583823990101
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17536.304   -17536.304   -17667.488   -17667.488    253.78281    253.78281    44057.142    44057.142   -1755.2488   -1755.2488 
   30000   -17533.297   -17533.297   -17666.296   -17666.296    257.29591    257.29591    43968.253    43968.253    2095.3278    2095.3278 
Loop time of 418.871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.353 hours/ns, 2.387 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    | 417.76     | 417.76     | 417.76     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16529    | 0.16529    | 0.16529    |   0.0 |  0.04
Output  | 0.00021674 | 0.00021674 | 0.00021674 |   0.0 |  0.00
Modify  | 0.83774    | 0.83774    | 0.83774    |   0.0 |  0.20
Other   |            | 0.1048     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342686.0 ave      342686 max      342686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342686
Ave neighs/atom = 85.671500
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 = 253.135015747754, Press = 2.55371043989389
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17533.297   -17533.297   -17666.296   -17666.296    257.29591    257.29591    43968.253    43968.253    2095.3278    2095.3278 
   31000    -17538.92    -17538.92   -17667.854   -17667.854    249.43019    249.43019    44000.278    44000.278    551.86061    551.86061 
Loop time of 414.575 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.160 hours/ns, 2.412 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    | 413.47     | 413.47     | 413.47     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16661    | 0.16661    | 0.16661    |   0.0 |  0.04
Output  | 0.00018002 | 0.00018002 | 0.00018002 |   0.0 |  0.00
Modify  | 0.83704    | 0.83704    | 0.83704    |   0.0 |  0.20
Other   |            | 0.1053     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342850.0 ave      342850 max      342850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342850
Ave neighs/atom = 85.712500
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 = 253.192851534139, Press = -3.1115863802903
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -17538.92    -17538.92   -17667.854   -17667.854    249.43019    249.43019    44000.278    44000.278    551.86061    551.86061 
   32000   -17531.727   -17531.727   -17663.063   -17663.063    254.07805    254.07805    44048.463    44048.463   -960.29644   -960.29644 
Loop time of 404.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 112.261 hours/ns, 2.474 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    | 403.08     | 403.08     | 403.08     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1607     | 0.1607     | 0.1607     |   0.0 |  0.04
Output  | 0.00017787 | 0.00017787 | 0.00017787 |   0.0 |  0.00
Modify  | 0.80074    | 0.80074    | 0.80074    |   0.0 |  0.20
Other   |            | 0.1021     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342838.0 ave      342838 max      342838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342838
Ave neighs/atom = 85.709500
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
44014.7763650389

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0