# 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 2.866965785622597*${_u_distance}
variable latticeconst_converted equal 2.866965785622597*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8669657856226
Lattice spacing in x,y,z = 2.8669658 2.8669658 2.8669658
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 (28.669658 28.669658 28.669658)
  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 (28.669658 28.669658 28.669658)
  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 EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
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 23565.0046784438    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23565.0046784438/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23565.0046784438/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23565.0046784438/(1*1*${_u_distance})
variable      V0_metal equal 23565.0046784438/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23565.0046784438*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23565.0046784438 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_677715648236_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7928.1573   -7928.1573   -8009.0725   -8009.0725       313.15       313.15    23565.005    23565.005    3667.6007    3667.6007 
    1000   -7979.6019   -7979.6019   -8058.9218   -8058.9218    306.97635    306.97635    21702.592    21702.592    157.58806    157.58806 
Loop time of 31.2759 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.763 ns/day, 8.688 hours/ns, 31.974 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.577     | 30.577     | 30.577     |   0.0 | 97.77
Neigh   | 0.14659    | 0.14659    | 0.14659    |   0.0 |  0.47
Comm    | 0.12998    | 0.12998    | 0.12998    |   0.0 |  0.42
Output  | 0.00022769 | 0.00022769 | 0.00022769 |   0.0 |  0.00
Modify  | 0.35555    | 0.35555    | 0.35555    |   0.0 |  1.14
Other   |            | 0.06621    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      332440.0 ave      332440 max      332440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332440
Ave neighs/atom = 166.22000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7979.6019   -7979.6019   -8058.9218   -8058.9218    306.97635    306.97635    21702.592    21702.592    157.58806    157.58806 
    2000   -8019.0486   -8019.0486   -8098.7442   -8098.7442    308.43011    308.43011    21624.879    21624.879   -656.98904   -656.98904 
Loop time of 31.7841 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.718 ns/day, 8.829 hours/ns, 31.462 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    | 31.149     | 31.149     | 31.149     |   0.0 | 98.00
Neigh   | 0.095549   | 0.095549   | 0.095549   |   0.0 |  0.30
Comm    | 0.12616    | 0.12616    | 0.12616    |   0.0 |  0.40
Output  | 0.00019318 | 0.00019318 | 0.00019318 |   0.0 |  0.00
Modify  | 0.34773    | 0.34773    | 0.34773    |   0.0 |  1.09
Other   |            | 0.06554    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5430.00 ave        5430 max        5430 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:      331148.0 ave      331148 max      331148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331148
Ave neighs/atom = 165.57400
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8019.0486   -8019.0486   -8098.7442   -8098.7442    308.43011    308.43011    21624.879    21624.879   -656.98904   -656.98904 
    3000   -8022.4172   -8022.4172   -8104.4662   -8104.4662    317.53807    317.53807    21667.461    21667.461   -1396.2782   -1396.2782 
Loop time of 32.2244 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.681 ns/day, 8.951 hours/ns, 31.032 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    | 31.633     | 31.633     | 31.633     |   0.0 | 98.16
Neigh   | 0.04744    | 0.04744    | 0.04744    |   0.0 |  0.15
Comm    | 0.12635    | 0.12635    | 0.12635    |   0.0 |  0.39
Output  | 0.00018658 | 0.00018658 | 0.00018658 |   0.0 |  0.00
Modify  | 0.35133    | 0.35133    | 0.35133    |   0.0 |  1.09
Other   |            | 0.06606    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5435.00 ave        5435 max        5435 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:      331588.0 ave      331588 max      331588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331588
Ave neighs/atom = 165.79400
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8022.4172   -8022.4172   -8104.4662   -8104.4662    317.53807    317.53807    21667.461    21667.461   -1396.2782   -1396.2782 
    4000   -8026.0498   -8026.0498   -8106.0437   -8106.0437    309.58488    309.58488    21612.426    21612.426   -12.438864   -12.438864 
Loop time of 32.4183 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.665 ns/day, 9.005 hours/ns, 30.847 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    | 31.87      | 31.87      | 31.87      |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12652    | 0.12652    | 0.12652    |   0.0 |  0.39
Output  | 0.00019684 | 0.00019684 | 0.00019684 |   0.0 |  0.00
Modify  | 0.35539    | 0.35539    | 0.35539    |   0.0 |  1.10
Other   |            | 0.06604    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5431.00 ave        5431 max        5431 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:      330112.0 ave      330112 max      330112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330112
Ave neighs/atom = 165.05600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8026.0498   -8026.0498   -8106.0437   -8106.0437    309.58488    309.58488    21612.426    21612.426   -12.438864   -12.438864 
    5000   -8024.0714   -8024.0714     -8103.63     -8103.63    307.90018    307.90018     21635.44     21635.44   -141.44905   -141.44905 
Loop time of 31.8104 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.716 ns/day, 8.836 hours/ns, 31.436 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    | 31.263     | 31.263     | 31.263     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12499    | 0.12499    | 0.12499    |   0.0 |  0.39
Output  | 0.00020271 | 0.00020271 | 0.00020271 |   0.0 |  0.00
Modify  | 0.35578    | 0.35578    | 0.35578    |   0.0 |  1.12
Other   |            | 0.06614    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 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:      330924.0 ave      330924 max      330924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330924
Ave neighs/atom = 165.46200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.165006021969, Press = 27.9869416389917
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8024.0714   -8024.0714     -8103.63     -8103.63    307.90018    307.90018     21635.44     21635.44   -141.44905   -141.44905 
    6000   -8022.7091   -8022.7091   -8102.3822   -8102.3822    308.34329    308.34329    21658.228    21658.228   -582.36475   -582.36475 
Loop time of 32.5577 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.654 ns/day, 9.044 hours/ns, 30.715 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    | 31.989     | 31.989     | 31.989     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12645    | 0.12645    | 0.12645    |   0.0 |  0.39
Output  | 0.00019792 | 0.00019792 | 0.00019792 |   0.0 |  0.00
Modify  | 0.37694    | 0.37694    | 0.37694    |   0.0 |  1.16
Other   |            | 0.0655     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5413.00 ave        5413 max        5413 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:      330408.0 ave      330408 max      330408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330408
Ave neighs/atom = 165.20400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.507572789878, Press = -4.41960947209995
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8022.7091   -8022.7091   -8102.3822   -8102.3822    308.34329    308.34329    21658.228    21658.228   -582.36475   -582.36475 
    7000   -8024.5196   -8024.5196    -8107.235    -8107.235    320.11719    320.11719    21600.671    21600.671    2249.2722    2249.2722 
Loop time of 33.0262 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.616 ns/day, 9.174 hours/ns, 30.279 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    | 32.442     | 32.442     | 32.442     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12814    | 0.12814    | 0.12814    |   0.0 |  0.39
Output  | 0.00015465 | 0.00015465 | 0.00015465 |   0.0 |  0.00
Modify  | 0.38886    | 0.38886    | 0.38886    |   0.0 |  1.18
Other   |            | 0.06699    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5413.00 ave        5413 max        5413 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:      330338.0 ave      330338 max      330338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330338
Ave neighs/atom = 165.16900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.404304305547, Press = 37.7720075800068
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8024.5196   -8024.5196    -8107.235    -8107.235    320.11719    320.11719    21600.671    21600.671    2249.2722    2249.2722 
    8000   -8024.4315   -8024.4315   -8105.2313   -8105.2313    312.70354    312.70354     21641.33     21641.33   -1362.4359   -1362.4359 
Loop time of 32.718 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.641 ns/day, 9.088 hours/ns, 30.564 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    | 32.145     | 32.145     | 32.145     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12685    | 0.12685    | 0.12685    |   0.0 |  0.39
Output  | 0.00019407 | 0.00019407 | 0.00019407 |   0.0 |  0.00
Modify  | 0.38006    | 0.38006    | 0.38006    |   0.0 |  1.16
Other   |            | 0.06621    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 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:      331292.0 ave      331292 max      331292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331292
Ave neighs/atom = 165.64600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.639957046594, Press = -0.196935118170091
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8024.4315   -8024.4315   -8105.2313   -8105.2313    312.70354    312.70354     21641.33     21641.33   -1362.4359   -1362.4359 
    9000   -8027.7811   -8027.7811   -8107.6831   -8107.6831    309.22896    309.22896    21627.748    21627.748    -832.6307    -832.6307 
Loop time of 32.1681 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.686 ns/day, 8.936 hours/ns, 31.087 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    | 31.603     | 31.603     | 31.603     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12506    | 0.12506    | 0.12506    |   0.0 |  0.39
Output  | 0.00019998 | 0.00019998 | 0.00019998 |   0.0 |  0.00
Modify  | 0.37327    | 0.37327    | 0.37327    |   0.0 |  1.16
Other   |            | 0.06616    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5418.00 ave        5418 max        5418 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:      330522.0 ave      330522 max      330522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330522
Ave neighs/atom = 165.26100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.425509991828, Press = -14.7949818777145
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8027.7811   -8027.7811   -8107.6831   -8107.6831    309.22896    309.22896    21627.748    21627.748    -832.6307    -832.6307 
   10000   -8024.4919   -8024.4919   -8106.6838   -8106.6838    318.09126    318.09126     21624.74     21624.74   -453.94217   -453.94217 
Loop time of 32.4754 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.660 ns/day, 9.021 hours/ns, 30.793 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    | 31.907     | 31.907     | 31.907     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1263     | 0.1263     | 0.1263     |   0.0 |  0.39
Output  | 0.00015557 | 0.00015557 | 0.00015557 |   0.0 |  0.00
Modify  | 0.37568    | 0.37568    | 0.37568    |   0.0 |  1.16
Other   |            | 0.06603    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5431.00 ave        5431 max        5431 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:      330882.0 ave      330882 max      330882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330882
Ave neighs/atom = 165.44100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.648545518145, Press = 15.2367240233276
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8024.4919   -8024.4919   -8106.6838   -8106.6838    318.09126    318.09126     21624.74     21624.74   -453.94217   -453.94217 
   11000   -8023.9638   -8023.9638   -8105.8526   -8105.8526    316.91842    316.91842     21623.71     21623.71    8.9957135    8.9957135 
Loop time of 33.0051 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.618 ns/day, 9.168 hours/ns, 30.298 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    | 32.429     | 32.429     | 32.429     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12727    | 0.12727    | 0.12727    |   0.0 |  0.39
Output  | 0.00015254 | 0.00015254 | 0.00015254 |   0.0 |  0.00
Modify  | 0.38201    | 0.38201    | 0.38201    |   0.0 |  1.16
Other   |            | 0.06678    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5434.00 ave        5434 max        5434 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:      331178.0 ave      331178 max      331178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331178
Ave neighs/atom = 165.58900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.468230837125, Press = 8.62620128557346
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8023.9638   -8023.9638   -8105.8526   -8105.8526    316.91842    316.91842     21623.71     21623.71    8.9957135    8.9957135 
   12000    -8026.927    -8026.927   -8108.5224   -8108.5224     315.7828     315.7828    21587.578    21587.578    1296.7412    1296.7412 
Loop time of 32.2919 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.676 ns/day, 8.970 hours/ns, 30.968 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    | 31.727     | 31.727     | 31.727     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12645    | 0.12645    | 0.12645    |   0.0 |  0.39
Output  | 0.00015515 | 0.00015515 | 0.00015515 |   0.0 |  0.00
Modify  | 0.37302    | 0.37302    | 0.37302    |   0.0 |  1.16
Other   |            | 0.06535    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5428.00 ave        5428 max        5428 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:      331044.0 ave      331044 max      331044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331044
Ave neighs/atom = 165.52200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.372176329959, Press = -8.65229892810182
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8026.927    -8026.927   -8108.5224   -8108.5224     315.7828     315.7828    21587.578    21587.578    1296.7412    1296.7412 
   13000   -8023.7937   -8023.7937   -8105.0239   -8105.0239    314.36932    314.36932    21626.407    21626.407    445.04695    445.04695 
Loop time of 32.3182 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.673 ns/day, 8.977 hours/ns, 30.942 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    | 31.752     | 31.752     | 31.752     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12618    | 0.12618    | 0.12618    |   0.0 |  0.39
Output  | 0.00014801 | 0.00014801 | 0.00014801 |   0.0 |  0.00
Modify  | 0.37447    | 0.37447    | 0.37447    |   0.0 |  1.16
Other   |            | 0.06566    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5424.00 ave        5424 max        5424 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:      331148.0 ave      331148 max      331148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331148
Ave neighs/atom = 165.57400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.943150562531, Press = -3.57604369447739
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8023.7937   -8023.7937   -8105.0239   -8105.0239    314.36932    314.36932    21626.407    21626.407    445.04695    445.04695 
   14000   -8024.4858   -8024.4858   -8106.0536   -8106.0536    315.67577    315.67577    21592.892    21592.892    2402.3185    2402.3185 
Loop time of 32.4022 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.666 ns/day, 9.001 hours/ns, 30.862 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    | 31.833     | 31.833     | 31.833     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12699    | 0.12699    | 0.12699    |   0.0 |  0.39
Output  | 0.00015525 | 0.00015525 | 0.00015525 |   0.0 |  0.00
Modify  | 0.37573    | 0.37573    | 0.37573    |   0.0 |  1.16
Other   |            | 0.06636    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 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:      330752.0 ave      330752 max      330752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330752
Ave neighs/atom = 165.37600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.852958637211, Press = 5.39074448142317
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8024.4858   -8024.4858   -8106.0536   -8106.0536    315.67577    315.67577    21592.892    21592.892    2402.3185    2402.3185 
   15000   -8022.9329   -8022.9329   -8104.3334   -8104.3334    315.02844    315.02844    21670.251    21670.251   -2124.2144   -2124.2144 
Loop time of 31.9078 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.708 ns/day, 8.863 hours/ns, 31.340 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    | 31.346     | 31.346     | 31.346     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12455    | 0.12455    | 0.12455    |   0.0 |  0.39
Output  | 0.00016077 | 0.00016077 | 0.00016077 |   0.0 |  0.00
Modify  | 0.37089    | 0.37089    | 0.37089    |   0.0 |  1.16
Other   |            | 0.06597    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 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:      331132.0 ave      331132 max      331132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331132
Ave neighs/atom = 165.56600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.896811222135, Press = 4.05555551687336
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8022.9329   -8022.9329   -8104.3334   -8104.3334    315.02844    315.02844    21670.251    21670.251   -2124.2144   -2124.2144 
   16000   -8027.3203   -8027.3203   -8106.3618   -8106.3618    305.89865    305.89865    21599.917    21599.917    1087.7845    1087.7845 
Loop time of 33.7956 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.557 ns/day, 9.388 hours/ns, 29.590 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    | 33.204     | 33.204     | 33.204     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12998    | 0.12998    | 0.12998    |   0.0 |  0.38
Output  | 0.00015302 | 0.00015302 | 0.00015302 |   0.0 |  0.00
Modify  | 0.39551    | 0.39551    | 0.39551    |   0.0 |  1.17
Other   |            | 0.06583    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5412.00 ave        5412 max        5412 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:      330100.0 ave      330100 max      330100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330100
Ave neighs/atom = 165.05000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.005742809192, Press = 0.619570041985413
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8027.3203   -8027.3203   -8106.3618   -8106.3618    305.89865    305.89865    21599.917    21599.917    1087.7845    1087.7845 
   17000   -8024.0392   -8024.0392   -8105.4656   -8105.4656    315.12848    315.12848    21601.237    21601.237    1601.4661    1601.4661 
Loop time of 33.3604 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.590 ns/day, 9.267 hours/ns, 29.976 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    | 32.775     | 32.775     | 32.775     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13019    | 0.13019    | 0.13019    |   0.0 |  0.39
Output  | 0.00015592 | 0.00015592 | 0.00015592 |   0.0 |  0.00
Modify  | 0.3889     | 0.3889     | 0.3889     |   0.0 |  1.17
Other   |            | 0.06592    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5423.00 ave        5423 max        5423 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:      331436.0 ave      331436 max      331436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331436
Ave neighs/atom = 165.71800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.010687927394, Press = 2.19447703734415
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8024.0392   -8024.0392   -8105.4656   -8105.4656    315.12848    315.12848    21601.237    21601.237    1601.4661    1601.4661 
   18000   -8023.8844   -8023.8844   -8105.8526   -8105.8526    317.22519    317.22519    21645.975    21645.975   -1623.0978   -1623.0978 
Loop time of 33.173 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.605 ns/day, 9.215 hours/ns, 30.145 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    | 32.599     | 32.599     | 32.599     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12733    | 0.12733    | 0.12733    |   0.0 |  0.38
Output  | 0.00015222 | 0.00015222 | 0.00015222 |   0.0 |  0.00
Modify  | 0.38101    | 0.38101    | 0.38101    |   0.0 |  1.15
Other   |            | 0.06594    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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:      331164.0 ave      331164 max      331164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331164
Ave neighs/atom = 165.58200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.029799603229, Press = 3.59361601540414
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8023.8844   -8023.8844   -8105.8526   -8105.8526    317.22519    317.22519    21645.975    21645.975   -1623.0978   -1623.0978 
   19000   -8030.0122   -8030.0122   -8106.7422   -8106.7422    296.95304    296.95304    21620.525    21620.525     441.0527     441.0527 
Loop time of 33.2477 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.599 ns/day, 9.235 hours/ns, 30.077 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    | 32.669     | 32.669     | 32.669     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1273     | 0.1273     | 0.1273     |   0.0 |  0.38
Output  | 0.00015526 | 0.00015526 | 0.00015526 |   0.0 |  0.00
Modify  | 0.38545    | 0.38545    | 0.38545    |   0.0 |  1.16
Other   |            | 0.06548    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5403.00 ave        5403 max        5403 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:      330374.0 ave      330374 max      330374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330374
Ave neighs/atom = 165.18700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.968992011416, Press = -3.79563218405629
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8030.0122   -8030.0122   -8106.7422   -8106.7422    296.95304    296.95304    21620.525    21620.525     441.0527     441.0527 
   20000   -8022.5818   -8022.5818   -8103.1517   -8103.1517    311.81413    311.81413    21625.542    21625.542    1463.1507    1463.1507 
Loop time of 32.0227 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.698 ns/day, 8.895 hours/ns, 31.228 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    | 31.46      | 31.46      | 31.46      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12444    | 0.12444    | 0.12444    |   0.0 |  0.39
Output  | 0.00015388 | 0.00015388 | 0.00015388 |   0.0 |  0.00
Modify  | 0.37167    | 0.37167    | 0.37167    |   0.0 |  1.16
Other   |            | 0.06594    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5424.00 ave        5424 max        5424 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:      330868.0 ave      330868 max      330868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330868
Ave neighs/atom = 165.43400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.881508970946, Press = 5.84251952095988
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8022.5818   -8022.5818   -8103.1517   -8103.1517    311.81413    311.81413    21625.542    21625.542    1463.1507    1463.1507 
   21000    -8024.046    -8024.046   -8105.4334   -8105.4334    314.97748    314.97748    21630.182    21630.182    880.71581    880.71581 
Loop time of 33.0231 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.616 ns/day, 9.173 hours/ns, 30.282 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    | 32.447     | 32.447     | 32.447     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12841    | 0.12841    | 0.12841    |   0.0 |  0.39
Output  | 0.00020126 | 0.00020126 | 0.00020126 |   0.0 |  0.00
Modify  | 0.3817     | 0.3817     | 0.3817     |   0.0 |  1.16
Other   |            | 0.06574    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 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:      330684.0 ave      330684 max      330684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330684
Ave neighs/atom = 165.34200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.917447604039, Press = -1.831610193558
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8024.046    -8024.046   -8105.4334   -8105.4334    314.97748    314.97748    21630.182    21630.182    880.71581    880.71581 
   22000   -8021.8053   -8021.8053    -8103.902    -8103.902    317.72297    317.72297    21673.665    21673.665   -1669.7244   -1669.7244 
Loop time of 32.6745 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.644 ns/day, 9.076 hours/ns, 30.605 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    | 32.103     | 32.103     | 32.103     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12678    | 0.12678    | 0.12678    |   0.0 |  0.39
Output  | 0.00015463 | 0.00015463 | 0.00015463 |   0.0 |  0.00
Modify  | 0.3784     | 0.3784     | 0.3784     |   0.0 |  1.16
Other   |            | 0.0658     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5420.00 ave        5420 max        5420 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:      330550.0 ave      330550 max      330550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330550
Ave neighs/atom = 165.27500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.966617695928, Press = 3.05925246474177
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8021.8053   -8021.8053    -8103.902    -8103.902    317.72297    317.72297    21673.665    21673.665   -1669.7244   -1669.7244 
   23000   -8026.6536   -8026.6536   -8106.1747   -8106.1747    307.75494    307.75494    21680.075    21680.075   -2658.7064   -2658.7064 
Loop time of 32.4881 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.659 ns/day, 9.024 hours/ns, 30.780 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    | 31.915     | 31.915     | 31.915     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12748    | 0.12748    | 0.12748    |   0.0 |  0.39
Output  | 0.000153   | 0.000153   | 0.000153   |   0.0 |  0.00
Modify  | 0.37886    | 0.37886    | 0.37886    |   0.0 |  1.17
Other   |            | 0.06639    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 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:      329988.0 ave      329988 max      329988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 329988
Ave neighs/atom = 164.99400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.072926703164, Press = 5.87617124066987
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8026.6536   -8026.6536   -8106.1747   -8106.1747    307.75494    307.75494    21680.075    21680.075   -2658.7064   -2658.7064 
   24000   -8019.8765   -8019.8765   -8103.8696   -8103.8696      325.062      325.062    21645.114    21645.114   -156.28702   -156.28702 
Loop time of 32.8358 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.631 ns/day, 9.121 hours/ns, 30.455 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    | 32.257     | 32.257     | 32.257     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12756    | 0.12756    | 0.12756    |   0.0 |  0.39
Output  | 0.00015311 | 0.00015311 | 0.00015311 |   0.0 |  0.00
Modify  | 0.38389    | 0.38389    | 0.38389    |   0.0 |  1.17
Other   |            | 0.06675    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 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:      329936.0 ave      329936 max      329936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 329936
Ave neighs/atom = 164.96800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.161038688701, Press = -4.31589018906266
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8019.8765   -8019.8765   -8103.8696   -8103.8696      325.062      325.062    21645.114    21645.114   -156.28702   -156.28702 
   25000   -8025.8011   -8025.8011   -8107.7406   -8107.7406    317.11412    317.11412    21612.857    21612.857    -313.0873    -313.0873 
Loop time of 32.4317 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.664 ns/day, 9.009 hours/ns, 30.834 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    | 31.865     | 31.865     | 31.865     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12571    | 0.12571    | 0.12571    |   0.0 |  0.39
Output  | 0.00015148 | 0.00015148 | 0.00015148 |   0.0 |  0.00
Modify  | 0.37596    | 0.37596    | 0.37596    |   0.0 |  1.16
Other   |            | 0.06539    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 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:      330530.0 ave      330530 max      330530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330530
Ave neighs/atom = 165.26500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.272487227716, Press = 2.01802216466346
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8025.8011   -8025.8011   -8107.7406   -8107.7406    317.11412    317.11412    21612.857    21612.857    -313.0873    -313.0873 
   26000   -8024.5772   -8024.5772   -8105.2481   -8105.2481    312.20476    312.20476    21590.704    21590.704    3463.8933    3463.8933 
Loop time of 32.9874 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.619 ns/day, 9.163 hours/ns, 30.315 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    | 32.411     | 32.411     | 32.411     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12863    | 0.12863    | 0.12863    |   0.0 |  0.39
Output  | 0.00015565 | 0.00015565 | 0.00015565 |   0.0 |  0.00
Modify  | 0.3823     | 0.3823     | 0.3823     |   0.0 |  1.16
Other   |            | 0.0658     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 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:      331066.0 ave      331066 max      331066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331066
Ave neighs/atom = 165.53300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.275904454847, Press = 2.20214622229788
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8024.5772   -8024.5772   -8105.2481   -8105.2481    312.20476    312.20476    21590.704    21590.704    3463.8933    3463.8933 
   27000   -8027.9208   -8027.9208   -8110.8637   -8110.8637    320.99731    320.99731    21614.445    21614.445   -1090.9057   -1090.9057 
Loop time of 32.5392 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.655 ns/day, 9.039 hours/ns, 30.732 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    | 31.968     | 31.968     | 31.968     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12712    | 0.12712    | 0.12712    |   0.0 |  0.39
Output  | 0.00020121 | 0.00020121 | 0.00020121 |   0.0 |  0.00
Modify  | 0.37761    | 0.37761    | 0.37761    |   0.0 |  1.16
Other   |            | 0.06579    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 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:      331358.0 ave      331358 max      331358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331358
Ave neighs/atom = 165.67900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.189989840918, Press = -1.94970019473512
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8027.9208   -8027.9208   -8110.8637   -8110.8637    320.99731    320.99731    21614.445    21614.445   -1090.9057   -1090.9057 
   28000   -8026.1991   -8026.1991   -8109.7572   -8109.7572    323.37861    323.37861    21596.472    21596.472   -240.01373   -240.01373 
Loop time of 33.6423 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.568 ns/day, 9.345 hours/ns, 29.724 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    | 33.06      | 33.06      | 33.06      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12997    | 0.12997    | 0.12997    |   0.0 |  0.39
Output  | 0.00015591 | 0.00015591 | 0.00015591 |   0.0 |  0.00
Modify  | 0.38557    | 0.38557    | 0.38557    |   0.0 |  1.15
Other   |            | 0.06642    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5435.00 ave        5435 max        5435 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:      331222.0 ave      331222 max      331222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331222
Ave neighs/atom = 165.61100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.125101544459, Press = 3.37887261002767
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8026.1991   -8026.1991   -8109.7572   -8109.7572    323.37861    323.37861    21596.472    21596.472   -240.01373   -240.01373 
   29000    -8027.514    -8027.514   -8105.5721   -8105.5721    302.09282    302.09282    21605.798    21605.798      1733.67      1733.67 
Loop time of 33.2079 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.602 ns/day, 9.224 hours/ns, 30.113 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    | 32.63      | 32.63      | 32.63      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1281     | 0.1281     | 0.1281     |   0.0 |  0.39
Output  | 0.0001551  | 0.0001551  | 0.0001551  |   0.0 |  0.00
Modify  | 0.38436    | 0.38436    | 0.38436    |   0.0 |  1.16
Other   |            | 0.06543    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5431.00 ave        5431 max        5431 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:      331354.0 ave      331354 max      331354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331354
Ave neighs/atom = 165.67700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.129371388976, Press = 2.11677840849882
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -8027.514    -8027.514   -8105.5721   -8105.5721    302.09282    302.09282    21605.798    21605.798      1733.67      1733.67 
   30000   -8024.8521   -8024.8521   -8105.2329   -8105.2329    311.08227    311.08227    21619.545    21619.545    739.02083    739.02083 
Loop time of 32.7312 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.640 ns/day, 9.092 hours/ns, 30.552 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    | 32.161     | 32.161     | 32.161     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12668    | 0.12668    | 0.12668    |   0.0 |  0.39
Output  | 0.0001732  | 0.0001732  | 0.0001732  |   0.0 |  0.00
Modify  | 0.37697    | 0.37697    | 0.37697    |   0.0 |  1.15
Other   |            | 0.06611    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 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:      331132.0 ave      331132 max      331132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331132
Ave neighs/atom = 165.56600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
21629.0618870959

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0