# 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 2.863657310605049*${_u_distance}
variable latticeconst_converted equal 2.863657310605049*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365731060505
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_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 23483.5168277961    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5168277961*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5168277961 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_150993986463_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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8493.9171   -8493.9171        -8580        -8580       333.15       333.15    23483.517    23483.517      3915.39      3915.39 
    1000   -8403.1264   -8403.1264   -8485.9288   -8485.9288    320.45388    320.45388    23773.247    23773.247   -763.85435   -763.85435 
Loop time of 53.9644 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.601 ns/day, 14.990 hours/ns, 18.531 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.739     | 53.739     | 53.739     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037518   | 0.037518   | 0.037518   |   0.0 |  0.07
Output  | 0.00033946 | 0.00033946 | 0.00033946 |   0.0 |  0.00
Modify  | 0.16046    | 0.16046    | 0.16046    |   0.0 |  0.30
Other   |            | 0.02752    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8403.1264   -8403.1264   -8485.9288   -8485.9288    320.45388    320.45388    23773.247    23773.247   -763.85435   -763.85435 
    2000   -8404.0143   -8404.0143   -8489.8707   -8489.8707    332.27342    332.27342    23787.658    23787.658   -2195.6514   -2195.6514 
Loop time of 54.1734 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.595 ns/day, 15.048 hours/ns, 18.459 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    | 53.963     | 53.963     | 53.963     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035255   | 0.035255   | 0.035255   |   0.0 |  0.07
Output  | 0.00012679 | 0.00012679 | 0.00012679 |   0.0 |  0.00
Modify  | 0.15027    | 0.15027    | 0.15027    |   0.0 |  0.28
Other   |            | 0.02501    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128066.0 ave      128066 max      128066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128066
Ave neighs/atom = 64.033000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8404.0143   -8404.0143   -8489.8707   -8489.8707    332.27342    332.27342    23787.658    23787.658   -2195.6514   -2195.6514 
    3000   -8404.9819   -8404.9819   -8485.3213   -8485.3213     310.9218     310.9218    23731.645    23731.645    2250.2629    2250.2629 
Loop time of 54.3417 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.590 ns/day, 15.095 hours/ns, 18.402 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    | 54.132     | 54.132     | 54.132     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034851   | 0.034851   | 0.034851   |   0.0 |  0.06
Output  | 0.00012937 | 0.00012937 | 0.00012937 |   0.0 |  0.00
Modify  | 0.15022    | 0.15022    | 0.15022    |   0.0 |  0.28
Other   |            | 0.02437    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 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:      128084.0 ave      128084 max      128084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128084
Ave neighs/atom = 64.042000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8404.9819   -8404.9819   -8485.3213   -8485.3213     310.9218     310.9218    23731.645    23731.645    2250.2629    2250.2629 
    4000    -8403.135    -8403.135   -8489.6566   -8489.6566    334.84782    334.84782     23733.79     23733.79    1535.4215    1535.4215 
Loop time of 54.523 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.585 ns/day, 15.145 hours/ns, 18.341 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    | 54.312     | 54.312     | 54.312     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034958   | 0.034958   | 0.034958   |   0.0 |  0.06
Output  | 0.00013013 | 0.00013013 | 0.00013013 |   0.0 |  0.00
Modify  | 0.15107    | 0.15107    | 0.15107    |   0.0 |  0.28
Other   |            | 0.02492    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 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:      128122.0 ave      128122 max      128122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128122
Ave neighs/atom = 64.061000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8403.135    -8403.135   -8489.6566   -8489.6566    334.84782    334.84782     23733.79     23733.79    1535.4215    1535.4215 
    5000    -8405.012    -8405.012   -8492.2545   -8492.2545     337.6375     337.6375     23774.85     23774.85   -1540.6612   -1540.6612 
Loop time of 54.3818 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.589 ns/day, 15.106 hours/ns, 18.389 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    | 54.173     | 54.173     | 54.173     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03493    | 0.03493    | 0.03493    |   0.0 |  0.06
Output  | 0.00010279 | 0.00010279 | 0.00010279 |   0.0 |  0.00
Modify  | 0.15014    | 0.15014    | 0.15014    |   0.0 |  0.28
Other   |            | 0.0238     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128104.0 ave      128104 max      128104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128104
Ave neighs/atom = 64.052000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.519343759025, Press = -163.30945041238
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -8405.012    -8405.012   -8492.2545   -8492.2545     337.6375     337.6375     23774.85     23774.85   -1540.6612   -1540.6612 
    6000    -8402.599    -8402.599   -8492.8722   -8492.8722    349.36679    349.36679    23765.778    23765.778   -949.15168   -949.15168 
Loop time of 54.1724 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.595 ns/day, 15.048 hours/ns, 18.460 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    | 53.96      | 53.96      | 53.96      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03453    | 0.03453    | 0.03453    |   0.0 |  0.06
Output  | 6.347e-05  | 6.347e-05  | 6.347e-05  |   0.0 |  0.00
Modify  | 0.1542     | 0.1542     | 0.1542     |   0.0 |  0.28
Other   |            | 0.02326    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128050.0 ave      128050 max      128050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128050
Ave neighs/atom = 64.025000
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 = 331.816616502712, Press = 17.2456324424465
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8402.599    -8402.599   -8492.8722   -8492.8722    349.36679    349.36679    23765.778    23765.778   -949.15168   -949.15168 
    7000   -8407.1418   -8407.1418   -8491.9162   -8491.9162    328.08586    328.08586    23743.693    23743.693     566.2954     566.2954 
Loop time of 54.2264 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.593 ns/day, 15.063 hours/ns, 18.441 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.014     | 54.014     | 54.014     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034586   | 0.034586   | 0.034586   |   0.0 |  0.06
Output  | 9.9311e-05 | 9.9311e-05 | 9.9311e-05 |   0.0 |  0.00
Modify  | 0.1545     | 0.1545     | 0.1545     |   0.0 |  0.28
Other   |            | 0.0233     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128064.0 ave      128064 max      128064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128064
Ave neighs/atom = 64.032000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.353620474738, Press = 21.1891086671194
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8407.1418   -8407.1418   -8491.9162   -8491.9162    328.08586    328.08586    23743.693    23743.693     566.2954     566.2954 
    8000   -8402.6261   -8402.6261    -8490.486    -8490.486    340.02677    340.02677    23723.973    23723.973    2283.5886    2283.5886 
Loop time of 54.1347 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.596 ns/day, 15.037 hours/ns, 18.472 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    | 53.92      | 53.92      | 53.92      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034684   | 0.034684   | 0.034684   |   0.0 |  0.06
Output  | 6.7093e-05 | 6.7093e-05 | 6.7093e-05 |   0.0 |  0.00
Modify  | 0.15556    | 0.15556    | 0.15556    |   0.0 |  0.29
Other   |            | 0.02409    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128082.0 ave      128082 max      128082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128082
Ave neighs/atom = 64.041000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.33285358466, Press = -19.8603997675742
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8402.6261   -8402.6261    -8490.486    -8490.486    340.02677    340.02677    23723.973    23723.973    2283.5886    2283.5886 
    9000   -8405.9591   -8405.9591   -8488.7146   -8488.7146    320.27237    320.27237    23786.944    23786.944   -1999.6373   -1999.6373 
Loop time of 54.2051 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.594 ns/day, 15.057 hours/ns, 18.448 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    | 53.993     | 53.993     | 53.993     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034466   | 0.034466   | 0.034466   |   0.0 |  0.06
Output  | 0.00010141 | 0.00010141 | 0.00010141 |   0.0 |  0.00
Modify  | 0.15425    | 0.15425    | 0.15425    |   0.0 |  0.28
Other   |            | 0.02342    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128086.0 ave      128086 max      128086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128086
Ave neighs/atom = 64.043000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.016632215273, Press = -14.6797947571148
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8405.9591   -8405.9591   -8488.7146   -8488.7146    320.27237    320.27237    23786.944    23786.944   -1999.6373   -1999.6373 
   10000   -8402.0887   -8402.0887   -8488.3251   -8488.3251    333.74357    333.74357    23778.779    23778.779   -1274.6791   -1274.6791 
Loop time of 54.2402 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.593 ns/day, 15.067 hours/ns, 18.437 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    | 54.025     | 54.025     | 54.025     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034881   | 0.034881   | 0.034881   |   0.0 |  0.06
Output  | 6.2664e-05 | 6.2664e-05 | 6.2664e-05 |   0.0 |  0.00
Modify  | 0.15578    | 0.15578    | 0.15578    |   0.0 |  0.29
Other   |            | 0.02424    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128002.0 ave      128002 max      128002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128002
Ave neighs/atom = 64.001000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.654318201952, Press = 9.7669652813808
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8402.0887   -8402.0887   -8488.3251   -8488.3251    333.74357    333.74357    23778.779    23778.779   -1274.6791   -1274.6791 
   11000   -8405.6101   -8405.6101   -8491.8451   -8491.8451    333.73824    333.73824    23739.508    23739.508    852.35622    852.35622 
Loop time of 54.3119 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.591 ns/day, 15.087 hours/ns, 18.412 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    | 54.094     | 54.094     | 54.094     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035059   | 0.035059   | 0.035059   |   0.0 |  0.06
Output  | 9.7999e-05 | 9.7999e-05 | 9.7999e-05 |   0.0 |  0.00
Modify  | 0.15738    | 0.15738    | 0.15738    |   0.0 |  0.29
Other   |            | 0.02545    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128026.0 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.306984959157, Press = 3.16419738357181
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8405.6101   -8405.6101   -8491.8451   -8491.8451    333.73824    333.73824    23739.508    23739.508    852.35622    852.35622 
   12000   -8401.4236   -8401.4236   -8487.3992   -8487.3992    332.73434    332.73434    23758.118    23758.118     365.9445     365.9445 
Loop time of 54.2074 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.594 ns/day, 15.058 hours/ns, 18.448 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    | 53.994     | 53.994     | 53.994     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034604   | 0.034604   | 0.034604   |   0.0 |  0.06
Output  | 6.3496e-05 | 6.3496e-05 | 6.3496e-05 |   0.0 |  0.00
Modify  | 0.15522    | 0.15522    | 0.15522    |   0.0 |  0.29
Other   |            | 0.02393    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128056.0 ave      128056 max      128056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128056
Ave neighs/atom = 64.028000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.292917611509, Press = -1.20930082713499
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8401.4236   -8401.4236   -8487.3992   -8487.3992    332.73434    332.73434    23758.118    23758.118     365.9445     365.9445 
   13000   -8403.1827   -8403.1827   -8489.0772   -8489.0772    332.42044    332.42044    23757.942    23757.942    150.99855    150.99855 
Loop time of 54.0821 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.598 ns/day, 15.023 hours/ns, 18.490 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    | 53.87      | 53.87      | 53.87      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034527   | 0.034527   | 0.034527   |   0.0 |  0.06
Output  | 9.5229e-05 | 9.5229e-05 | 9.5229e-05 |   0.0 |  0.00
Modify  | 0.15395    | 0.15395    | 0.15395    |   0.0 |  0.28
Other   |            | 0.02361    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128052.0 ave      128052 max      128052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128052
Ave neighs/atom = 64.026000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.706322054975, Press = -0.210169521005892
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8403.1827   -8403.1827   -8489.0772   -8489.0772    332.42044    332.42044    23757.942    23757.942    150.99855    150.99855 
   14000   -8401.2659   -8401.2659   -8487.2979   -8487.2979    332.95266    332.95266    23768.405    23768.405   -407.72675   -407.72675 
Loop time of 54.0111 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.600 ns/day, 15.003 hours/ns, 18.515 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    | 53.797     | 53.797     | 53.797     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034687   | 0.034687   | 0.034687   |   0.0 |  0.06
Output  | 6.094e-05  | 6.094e-05  | 6.094e-05  |   0.0 |  0.00
Modify  | 0.15499    | 0.15499    | 0.15499    |   0.0 |  0.29
Other   |            | 0.02409    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128046.0 ave      128046 max      128046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128046
Ave neighs/atom = 64.023000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.719095352389, Press = -2.11478982966048
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8401.2659   -8401.2659   -8487.2979   -8487.2979    332.95266    332.95266    23768.405    23768.405   -407.72675   -407.72675 
   15000   -8405.1831   -8405.1831   -8491.4674   -8491.4674    333.92926    333.92926    23757.829    23757.829   -244.60421   -244.60421 
Loop time of 54.0798 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.598 ns/day, 15.022 hours/ns, 18.491 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    | 53.865     | 53.865     | 53.865     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034139   | 0.034139   | 0.034139   |   0.0 |  0.06
Output  | 9.064e-05  | 9.064e-05  | 9.064e-05  |   0.0 |  0.00
Modify  | 0.15569    | 0.15569    | 0.15569    |   0.0 |  0.29
Other   |            | 0.02469    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128068.0 ave      128068 max      128068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128068
Ave neighs/atom = 64.034000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.967966656136, Press = 2.69845959080121
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8405.1831   -8405.1831   -8491.4674   -8491.4674    333.92926    333.92926    23757.829    23757.829   -244.60421   -244.60421 
   16000   -8402.3241   -8402.3241   -8488.0377   -8488.0377     331.7206     331.7206    23741.855    23741.855    1372.5377    1372.5377 
Loop time of 54.1421 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.596 ns/day, 15.039 hours/ns, 18.470 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    | 53.915     | 53.915     | 53.915     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035444   | 0.035444   | 0.035444   |   0.0 |  0.07
Output  | 6.3105e-05 | 6.3105e-05 | 6.3105e-05 |   0.0 |  0.00
Modify  | 0.16264    | 0.16264    | 0.16264    |   0.0 |  0.30
Other   |            | 0.02939    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128054.0 ave      128054 max      128054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128054
Ave neighs/atom = 64.027000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.940951721386, Press = 0.688346733942587
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8402.3241   -8402.3241   -8488.0377   -8488.0377     331.7206     331.7206    23741.855    23741.855    1372.5377    1372.5377 
   17000   -8405.4035   -8405.4035   -8490.9863   -8490.9863    331.21449    331.21449    23753.263    23753.263   -24.248775   -24.248775 
Loop time of 54.2073 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.594 ns/day, 15.058 hours/ns, 18.448 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    | 53.973     | 53.973     | 53.973     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035506   | 0.035506   | 0.035506   |   0.0 |  0.07
Output  | 9.754e-05  | 9.754e-05  | 9.754e-05  |   0.0 |  0.00
Modify  | 0.16727    | 0.16727    | 0.16727    |   0.0 |  0.31
Other   |            | 0.03131    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128084.0 ave      128084 max      128084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128084
Ave neighs/atom = 64.042000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.667003260375, Press = -4.70421543001591
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8405.4035   -8405.4035   -8490.9863   -8490.9863    331.21449    331.21449    23753.263    23753.263   -24.248775   -24.248775 
   18000   -8403.7802   -8403.7802   -8489.9308   -8489.9308    333.41174    333.41174    23790.507    23790.507   -2290.1416   -2290.1416 
Loop time of 54.1333 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.596 ns/day, 15.037 hours/ns, 18.473 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    | 53.908     | 53.908     | 53.908     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035405   | 0.035405   | 0.035405   |   0.0 |  0.07
Output  | 0.00011307 | 0.00011307 | 0.00011307 |   0.0 |  0.00
Modify  | 0.16212    | 0.16212    | 0.16212    |   0.0 |  0.30
Other   |            | 0.02774    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128098.0 ave      128098 max      128098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128098
Ave neighs/atom = 64.049000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.547886016142, Press = -2.17892906003417
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8403.7802   -8403.7802   -8489.9308   -8489.9308    333.41174    333.41174    23790.507    23790.507   -2290.1416   -2290.1416 
   19000   -8403.7993   -8403.7993   -8491.5227   -8491.5227    339.49858    339.49858    23752.447    23752.447    127.41148    127.41148 
Loop time of 54.0878 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.597 ns/day, 15.024 hours/ns, 18.488 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    | 53.865     | 53.865     | 53.865     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034909   | 0.034909   | 0.034909   |   0.0 |  0.06
Output  | 0.00017152 | 0.00017152 | 0.00017152 |   0.0 |  0.00
Modify  | 0.16062    | 0.16062    | 0.16062    |   0.0 |  0.30
Other   |            | 0.02735    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128042.0 ave      128042 max      128042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128042
Ave neighs/atom = 64.021000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.470740931244, Press = 5.52280572451664
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8403.7993   -8403.7993   -8491.5227   -8491.5227    339.49858    339.49858    23752.447    23752.447    127.41148    127.41148 
   20000   -8399.0544   -8399.0544   -8487.9816   -8487.9816     344.1575     344.1575    23725.677    23725.677    2674.1378    2674.1378 
Loop time of 54.0043 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.600 ns/day, 15.001 hours/ns, 18.517 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    | 53.783     | 53.783     | 53.783     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034931   | 0.034931   | 0.034931   |   0.0 |  0.06
Output  | 8.8579e-05 | 8.8579e-05 | 8.8579e-05 |   0.0 |  0.00
Modify  | 0.15967    | 0.15967    | 0.15967    |   0.0 |  0.30
Other   |            | 0.02641    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128060.0 ave      128060 max      128060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128060
Ave neighs/atom = 64.030000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.597329311755, Press = -2.4745976145729
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8399.0544   -8399.0544   -8487.9816   -8487.9816     344.1575     344.1575    23725.677    23725.677    2674.1378    2674.1378 
   21000   -8405.7802   -8405.7802   -8491.4855   -8491.4855    331.68849    331.68849    23778.071    23778.071   -1826.3927   -1826.3927 
Loop time of 54.0795 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.598 ns/day, 15.022 hours/ns, 18.491 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    | 53.858     | 53.858     | 53.858     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034965   | 0.034965   | 0.034965   |   0.0 |  0.06
Output  | 0.00010016 | 0.00010016 | 0.00010016 |   0.0 |  0.00
Modify  | 0.15994    | 0.15994    | 0.15994    |   0.0 |  0.30
Other   |            | 0.02639    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128100.0 ave      128100 max      128100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128100
Ave neighs/atom = 64.050000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.60777638021, Press = -2.43592145750015
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8405.7802   -8405.7802   -8491.4855   -8491.4855    331.68849    331.68849    23778.071    23778.071   -1826.3927   -1826.3927 
   22000   -8403.2013   -8403.2013   -8490.6296   -8490.6296    338.35646    338.35646    23769.342    23769.342   -903.15321   -903.15321 
Loop time of 53.9099 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.603 ns/day, 14.975 hours/ns, 18.549 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    | 53.691     | 53.691     | 53.691     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034608   | 0.034608   | 0.034608   |   0.0 |  0.06
Output  | 6.4619e-05 | 6.4619e-05 | 6.4619e-05 |   0.0 |  0.00
Modify  | 0.15805    | 0.15805    | 0.15805    |   0.0 |  0.29
Other   |            | 0.02591    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128044.0 ave      128044 max      128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.556952598908, Press = 1.00931084227558
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8403.2013   -8403.2013   -8490.6296   -8490.6296    338.35646    338.35646    23769.342    23769.342   -903.15321   -903.15321 
   23000   -8404.0722   -8404.0722   -8490.2219   -8490.2219    333.40826    333.40826    23744.312    23744.312    783.79263    783.79263 
Loop time of 53.7994 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.606 ns/day, 14.944 hours/ns, 18.588 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    | 53.585     | 53.585     | 53.585     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034445   | 0.034445   | 0.034445   |   0.0 |  0.06
Output  | 9.2589e-05 | 9.2589e-05 | 9.2589e-05 |   0.0 |  0.00
Modify  | 0.15561    | 0.15561    | 0.15561    |   0.0 |  0.29
Other   |            | 0.02458    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.357849976214, Press = 0.362832385762205
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8404.0722   -8404.0722   -8490.2219   -8490.2219    333.40826    333.40826    23744.312    23744.312    783.79263    783.79263 
   24000   -8406.9871   -8406.9871   -8492.3287   -8492.3287    330.28104    330.28104    23752.493    23752.493   -145.11008   -145.11008 
Loop time of 54.0515 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.598 ns/day, 15.014 hours/ns, 18.501 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    | 53.835     | 53.835     | 53.835     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034589   | 0.034589   | 0.034589   |   0.0 |  0.06
Output  | 7.3964e-05 | 7.3964e-05 | 7.3964e-05 |   0.0 |  0.00
Modify  | 0.15689    | 0.15689    | 0.15689    |   0.0 |  0.29
Other   |            | 0.02454    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128070.0 ave      128070 max      128070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128070
Ave neighs/atom = 64.035000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.269961672097, Press = -3.54102709597207
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8406.9871   -8406.9871   -8492.3287   -8492.3287    330.28104    330.28104    23752.493    23752.493   -145.11008   -145.11008 
   25000   -8401.3232   -8401.3232    -8488.905    -8488.905    338.95046    338.95046    23813.467    23813.467   -3840.1844   -3840.1844 
Loop time of 53.8807 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.604 ns/day, 14.967 hours/ns, 18.560 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    | 53.666     | 53.666     | 53.666     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034223   | 0.034223   | 0.034223   |   0.0 |  0.06
Output  | 9.58e-05   | 9.58e-05   | 9.58e-05   |   0.0 |  0.00
Modify  | 0.1559     | 0.1559     | 0.1559     |   0.0 |  0.29
Other   |            | 0.02458    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128078.0 ave      128078 max      128078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128078
Ave neighs/atom = 64.039000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23757.1988909363

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0