# 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 2.860341995954514*${_u_distance}
variable latticeconst_converted equal 2.860341995954514*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86034199595451
Lattice spacing in x,y,z = 2.8603420 2.8603420 2.8603420
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 (28.603420 28.603420 28.603420)
  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 (28.603420 28.603420 28.603420)
  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 EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 23402.0491738959    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23402.0491738959*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23402.0491738959 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_657255834688_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8515.8004   -8515.8004   -8601.8833   -8601.8833       333.15       333.15    23402.049    23402.049    3929.0022    3929.0022 
    1000   -8523.5246   -8523.5246   -8605.8985   -8605.8985    318.79565    318.79565    23849.483    23849.483    355.69401    355.69401 
Loop time of 14.0237 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.161 ns/day, 3.895 hours/ns, 71.308 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    | 13.698     | 13.698     | 13.698     |   0.0 | 97.67
Neigh   | 0.086567   | 0.086567   | 0.086567   |   0.0 |  0.62
Comm    | 0.048187   | 0.048187   | 0.048187   |   0.0 |  0.34
Output  | 0.00027508 | 0.00027508 | 0.00027508 |   0.0 |  0.00
Modify  | 0.16276    | 0.16276    | 0.16276    |   0.0 |  1.16
Other   |            | 0.02842    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5407.00 ave        5407 max        5407 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:      326340.0 ave      326340 max      326340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326340
Ave neighs/atom = 163.17000
Neighbor list builds = 4
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8523.5246   -8523.5246   -8605.8985   -8605.8985    318.79565    318.79565    23849.483    23849.483    355.69401    355.69401 
    2000   -8565.9784   -8565.9784   -8651.9572   -8651.9572    332.74663    332.74663    23661.393    23661.393    1497.9511    1497.9511 
Loop time of 14.665 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.892 ns/day, 4.074 hours/ns, 68.190 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.328     | 14.328     | 14.328     |   0.0 | 97.70
Neigh   | 0.092339   | 0.092339   | 0.092339   |   0.0 |  0.63
Comm    | 0.048553   | 0.048553   | 0.048553   |   0.0 |  0.33
Output  | 0.00013802 | 0.00013802 | 0.00013802 |   0.0 |  0.00
Modify  | 0.1661     | 0.1661     | 0.1661     |   0.0 |  1.13
Other   |            | 0.02978    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5351.00 ave        5351 max        5351 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:      327728.0 ave      327728 max      327728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327728
Ave neighs/atom = 163.86400
Neighbor list builds = 4
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8565.9784   -8565.9784   -8651.9572   -8651.9572    332.74663    332.74663    23661.393    23661.393    1497.9511    1497.9511 
    3000   -8568.1716   -8568.1716   -8653.3301   -8653.3301    329.57195    329.57195    23677.319    23677.319    1617.7551    1617.7551 
Loop time of 14.011 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.167 ns/day, 3.892 hours/ns, 71.373 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    | 13.762     | 13.762     | 13.762     |   0.0 | 98.22
Neigh   | 0.020736   | 0.020736   | 0.020736   |   0.0 |  0.15
Comm    | 0.045166   | 0.045166   | 0.045166   |   0.0 |  0.32
Output  | 0.00010022 | 0.00010022 | 0.00010022 |   0.0 |  0.00
Modify  | 0.15733    | 0.15733    | 0.15733    |   0.0 |  1.12
Other   |            | 0.026      |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5400.00 ave        5400 max        5400 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:      327900.0 ave      327900 max      327900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327900
Ave neighs/atom = 163.95000
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8568.1716   -8568.1716   -8653.3301   -8653.3301    329.57195    329.57195    23677.319    23677.319    1617.7551    1617.7551 
    4000   -8568.0522   -8568.0522   -8656.2638   -8656.2638    341.38792    341.38792    23684.376    23684.376    431.19864    431.19864 
Loop time of 13.8504 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.238 ns/day, 3.847 hours/ns, 72.200 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    | 13.623     | 13.623     | 13.623     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044581   | 0.044581   | 0.044581   |   0.0 |  0.32
Output  | 0.00012302 | 0.00012302 | 0.00012302 |   0.0 |  0.00
Modify  | 0.15615    | 0.15615    | 0.15615    |   0.0 |  1.13
Other   |            | 0.02638    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5372.00 ave        5372 max        5372 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:      327546.0 ave      327546 max      327546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327546
Ave neighs/atom = 163.77300
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8568.0522   -8568.0522   -8656.2638   -8656.2638    341.38792    341.38792    23684.376    23684.376    431.19864    431.19864 
    5000   -8567.6703   -8567.6703   -8651.9936   -8651.9936    326.33995    326.33995    23724.469    23724.469   -1164.8787   -1164.8787 
Loop time of 13.6204 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.343 ns/day, 3.783 hours/ns, 73.419 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    | 13.4       | 13.4       | 13.4       |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043504   | 0.043504   | 0.043504   |   0.0 |  0.32
Output  | 5.8396e-05 | 5.8396e-05 | 5.8396e-05 |   0.0 |  0.00
Modify  | 0.15175    | 0.15175    | 0.15175    |   0.0 |  1.11
Other   |            | 0.02531    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 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:      327660.0 ave      327660 max      327660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327660
Ave neighs/atom = 163.83000
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 = 328.730373294016, Press = 709.781322623518
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8567.6703   -8567.6703   -8651.9936   -8651.9936    326.33995    326.33995    23724.469    23724.469   -1164.8787   -1164.8787 
    6000   -8570.7131   -8570.7131   -8655.2102   -8655.2102    327.01258    327.01258    23688.189    23688.189    174.65708    174.65708 
Loop time of 13.4737 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.412 ns/day, 3.743 hours/ns, 74.219 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    | 13.252     | 13.252     | 13.252     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04266    | 0.04266    | 0.04266    |   0.0 |  0.32
Output  | 9.3927e-05 | 9.3927e-05 | 9.3927e-05 |   0.0 |  0.00
Modify  | 0.15423    | 0.15423    | 0.15423    |   0.0 |  1.14
Other   |            | 0.02458    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5358.00 ave        5358 max        5358 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:      326846.0 ave      326846 max      326846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326846
Ave neighs/atom = 163.42300
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 = 333.43175377424, Press = 60.241239447334
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8570.7131   -8570.7131   -8655.2102   -8655.2102    327.01258    327.01258    23688.189    23688.189    174.65708    174.65708 
    7000   -8566.5526   -8566.5526   -8653.6589   -8653.6589    337.11018    337.11018    23730.825    23730.825   -3505.1041   -3505.1041 
Loop time of 13.8106 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.256 ns/day, 3.836 hours/ns, 72.408 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    | 13.578     | 13.578     | 13.578     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044191   | 0.044191   | 0.044191   |   0.0 |  0.32
Output  | 6.0902e-05 | 6.0902e-05 | 6.0902e-05 |   0.0 |  0.00
Modify  | 0.16193    | 0.16193    | 0.16193    |   0.0 |  1.17
Other   |            | 0.02597    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5363.00 ave        5363 max        5363 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:      327834.0 ave      327834 max      327834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327834
Ave neighs/atom = 163.91700
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 = 333.800506583848, Press = 35.9757807254907
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8566.5526   -8566.5526   -8653.6589   -8653.6589    337.11018    337.11018    23730.825    23730.825   -3505.1041   -3505.1041 
    8000   -8572.5866   -8572.5866   -8655.5283   -8655.5283    320.99321    320.99321    23737.549    23737.549   -4375.3489   -4375.3489 
Loop time of 13.6763 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.317 ns/day, 3.799 hours/ns, 73.119 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    | 13.45      | 13.45      | 13.45      |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043383   | 0.043383   | 0.043383   |   0.0 |  0.32
Output  | 6.5732e-05 | 6.5732e-05 | 6.5732e-05 |   0.0 |  0.00
Modify  | 0.15827    | 0.15827    | 0.15827    |   0.0 |  1.16
Other   |            | 0.02477    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5356.00 ave        5356 max        5356 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:      326742.0 ave      326742 max      326742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326742
Ave neighs/atom = 163.37100
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 = 332.976659150292, Press = 18.288861265846
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8572.5866   -8572.5866   -8655.5283   -8655.5283    320.99321    320.99321    23737.549    23737.549   -4375.3489   -4375.3489 
    9000   -8567.6632   -8567.6632   -8652.6396   -8652.6396    328.86738    328.86738    23707.183    23707.183   -2612.9042   -2612.9042 
Loop time of 13.675 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.318 ns/day, 3.799 hours/ns, 73.126 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.447     | 13.447     | 13.447     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043444   | 0.043444   | 0.043444   |   0.0 |  0.32
Output  | 8.2791e-05 | 8.2791e-05 | 8.2791e-05 |   0.0 |  0.00
Modify  | 0.15865    | 0.15865    | 0.15865    |   0.0 |  1.16
Other   |            | 0.02534    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5386.00 ave        5386 max        5386 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:      326700.0 ave      326700 max      326700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326700
Ave neighs/atom = 163.35000
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 = 332.700258531585, Press = 11.6532786620132
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8567.6632   -8567.6632   -8652.6396   -8652.6396    328.86738    328.86738    23707.183    23707.183   -2612.9042   -2612.9042 
   10000   -8573.7682   -8573.7682   -8656.0988   -8656.0988    318.62778    318.62778    23697.754    23697.754   -194.33675   -194.33675 
Loop time of 13.9663 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.186 ns/day, 3.880 hours/ns, 71.601 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.729     | 13.729     | 13.729     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044884   | 0.044884   | 0.044884   |   0.0 |  0.32
Output  | 0.00010811 | 0.00010811 | 0.00010811 |   0.0 |  0.00
Modify  | 0.1652     | 0.1652     | 0.1652     |   0.0 |  1.18
Other   |            | 0.02672    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5378.00 ave        5378 max        5378 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:      326942.0 ave      326942 max      326942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326942
Ave neighs/atom = 163.47100
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 = 332.461112416598, Press = 12.5171505664
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8573.7682   -8573.7682   -8656.0988   -8656.0988    318.62778    318.62778    23697.754    23697.754   -194.33675   -194.33675 
   11000   -8566.6755   -8566.6755   -8653.5618   -8653.5618    336.25862    336.25862    23692.278    23692.278   -251.47296   -251.47296 
Loop time of 13.8419 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.242 ns/day, 3.845 hours/ns, 72.244 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    | 13.609     | 13.609     | 13.609     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044771   | 0.044771   | 0.044771   |   0.0 |  0.32
Output  | 5.5888e-05 | 5.5888e-05 | 5.5888e-05 |   0.0 |  0.00
Modify  | 0.16228    | 0.16228    | 0.16228    |   0.0 |  1.17
Other   |            | 0.02623    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 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:      326878.0 ave      326878 max      326878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326878
Ave neighs/atom = 163.43900
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 = 332.399946520733, Press = 12.8221061643391
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8566.6755   -8566.6755   -8653.5618   -8653.5618    336.25862    336.25862    23692.278    23692.278   -251.47296   -251.47296 
   12000   -8566.9385   -8566.9385   -8652.7904   -8652.7904    332.25553    332.25553    23710.979    23710.979    -1286.853    -1286.853 
Loop time of 13.5991 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.353 ns/day, 3.778 hours/ns, 73.534 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    | 13.374     | 13.374     | 13.374     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043518   | 0.043518   | 0.043518   |   0.0 |  0.32
Output  | 0.00019794 | 0.00019794 | 0.00019794 |   0.0 |  0.00
Modify  | 0.15702    | 0.15702    | 0.15702    |   0.0 |  1.15
Other   |            | 0.02486    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5376.00 ave        5376 max        5376 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:      327326.0 ave      327326 max      327326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327326
Ave neighs/atom = 163.66300
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 = 332.566541103263, Press = 19.9253873839369
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8566.9385   -8566.9385   -8652.7904   -8652.7904    332.25553    332.25553    23710.979    23710.979    -1286.853    -1286.853 
   13000    -8565.965    -8565.965   -8653.5951   -8653.5951    339.13742    339.13742    23704.036    23704.036   -1164.4432   -1164.4432 
Loop time of 13.8985 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.217 ns/day, 3.861 hours/ns, 71.950 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.664     | 13.664     | 13.664     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044713   | 0.044713   | 0.044713   |   0.0 |  0.32
Output  | 8.8853e-05 | 8.8853e-05 | 8.8853e-05 |   0.0 |  0.00
Modify  | 0.16329    | 0.16329    | 0.16329    |   0.0 |  1.17
Other   |            | 0.02676    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 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:      326916.0 ave      326916 max      326916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326916
Ave neighs/atom = 163.45800
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 = 332.819276566322, Press = 14.520609539408
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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    -8565.965    -8565.965   -8653.5951   -8653.5951    339.13742    339.13742    23704.036    23704.036   -1164.4432   -1164.4432 
   14000   -8568.1878   -8568.1878   -8655.0166   -8655.0166    336.03631    336.03631    23697.777    23697.777   -623.34926   -623.34926 
Loop time of 13.8311 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.247 ns/day, 3.842 hours/ns, 72.301 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.605     | 13.605     | 13.605     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043919   | 0.043919   | 0.043919   |   0.0 |  0.32
Output  | 8.7419e-05 | 8.7419e-05 | 8.7419e-05 |   0.0 |  0.00
Modify  | 0.15733    | 0.15733    | 0.15733    |   0.0 |  1.14
Other   |            | 0.02432    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 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:      327026.0 ave      327026 max      327026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327026
Ave neighs/atom = 163.51300
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 = 332.882810029148, Press = 11.9881111093701
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8568.1878   -8568.1878   -8655.0166   -8655.0166    336.03631    336.03631    23697.777    23697.777   -623.34926   -623.34926 
   15000   -8567.3615   -8567.3615   -8654.8187   -8654.8187    338.46859    338.46859    23685.188    23685.188    1666.5567    1666.5567 
Loop time of 13.5808 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.362 ns/day, 3.772 hours/ns, 73.634 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.355     | 13.355     | 13.355     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04346    | 0.04346    | 0.04346    |   0.0 |  0.32
Output  | 9.5565e-05 | 9.5565e-05 | 9.5565e-05 |   0.0 |  0.00
Modify  | 0.1572     | 0.1572     | 0.1572     |   0.0 |  1.16
Other   |            | 0.02493    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5368.00 ave        5368 max        5368 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:      327174.0 ave      327174 max      327174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327174
Ave neighs/atom = 163.58700
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 = 332.920416853266, Press = 6.8174714589578
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8567.3615   -8567.3615   -8654.8187   -8654.8187    338.46859    338.46859    23685.188    23685.188    1666.5567    1666.5567 
   16000    -8567.732    -8567.732   -8653.4031   -8653.4031    331.55593    331.55593    23660.163    23660.163      2788.92      2788.92 
Loop time of 13.8843 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.223 ns/day, 3.857 hours/ns, 72.024 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    | 13.647     | 13.647     | 13.647     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044799   | 0.044799   | 0.044799   |   0.0 |  0.32
Output  | 9.0529e-05 | 9.0529e-05 | 9.0529e-05 |   0.0 |  0.00
Modify  | 0.16518    | 0.16518    | 0.16518    |   0.0 |  1.19
Other   |            | 0.02685    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      327226.0 ave      327226 max      327226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327226
Ave neighs/atom = 163.61300
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 = 332.78491495875, Press = 5.72524948332919
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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    -8567.732    -8567.732   -8653.4031   -8653.4031    331.55593    331.55593    23660.163    23660.163      2788.92      2788.92 
   17000   -8566.6857   -8566.6857   -8654.5208   -8654.5208     339.9309     339.9309    23695.243    23695.243     696.9701     696.9701 
Loop time of 13.728 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.294 ns/day, 3.813 hours/ns, 72.844 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.5       | 13.5       | 13.5       |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043731   | 0.043731   | 0.043731   |   0.0 |  0.32
Output  | 9.6035e-05 | 9.6035e-05 | 9.6035e-05 |   0.0 |  0.00
Modify  | 0.15916    | 0.15916    | 0.15916    |   0.0 |  1.16
Other   |            | 0.02541    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5396.00 ave        5396 max        5396 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:      327712.0 ave      327712 max      327712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327712
Ave neighs/atom = 163.85600
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 = 332.755826395517, Press = 3.12081275453671
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8566.6857   -8566.6857   -8654.5208   -8654.5208     339.9309     339.9309    23695.243    23695.243     696.9701     696.9701 
   18000   -8569.2208   -8569.2208   -8656.7286   -8656.7286    338.66441    338.66441    23645.772    23645.772    3452.6856    3452.6856 
Loop time of 13.6686 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.321 ns/day, 3.797 hours/ns, 73.160 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    | 13.44      | 13.44      | 13.44      |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04424    | 0.04424    | 0.04424    |   0.0 |  0.32
Output  | 5.939e-05  | 5.939e-05  | 5.939e-05  |   0.0 |  0.00
Modify  | 0.15912    | 0.15912    | 0.15912    |   0.0 |  1.16
Other   |            | 0.02545    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5371.00 ave        5371 max        5371 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:      326802.0 ave      326802 max      326802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326802
Ave neighs/atom = 163.40100
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 = 332.608121977976, Press = 7.64804565777423
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8569.2208   -8569.2208   -8656.7286   -8656.7286    338.66441    338.66441    23645.772    23645.772    3452.6856    3452.6856 
   19000   -8573.3405   -8573.3405   -8657.5466   -8657.5466    325.88632    325.88632     23668.25     23668.25    1846.6365    1846.6365 
Loop time of 13.8669 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.231 ns/day, 3.852 hours/ns, 72.114 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    | 13.632     | 13.632     | 13.632     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044741   | 0.044741   | 0.044741   |   0.0 |  0.32
Output  | 8.7594e-05 | 8.7594e-05 | 8.7594e-05 |   0.0 |  0.00
Modify  | 0.1636     | 0.1636     | 0.1636     |   0.0 |  1.18
Other   |            | 0.02629    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 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:      327800.0 ave      327800 max      327800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327800
Ave neighs/atom = 163.90000
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 = 332.634429278363, Press = 3.3069841585154
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8573.3405   -8573.3405   -8657.5466   -8657.5466    325.88632    325.88632     23668.25     23668.25    1846.6365    1846.6365 
   20000   -8567.6434   -8567.6434   -8653.1737   -8653.1737    331.01117    331.01117    23690.518    23690.518    812.99121    812.99121 
Loop time of 13.7638 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.277 ns/day, 3.823 hours/ns, 72.655 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    | 13.532     | 13.532     | 13.532     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044732   | 0.044732   | 0.044732   |   0.0 |  0.33
Output  | 6.194e-05  | 6.194e-05  | 6.194e-05  |   0.0 |  0.00
Modify  | 0.16107    | 0.16107    | 0.16107    |   0.0 |  1.17
Other   |            | 0.02611    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5380.00 ave        5380 max        5380 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:      327258.0 ave      327258 max      327258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327258
Ave neighs/atom = 163.62900
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 = 332.52749278962, Press = -0.410772936084526
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8567.6434   -8567.6434   -8653.1737   -8653.1737    331.01117    331.01117    23690.518    23690.518    812.99121    812.99121 
   21000    -8571.506    -8571.506   -8657.9216   -8657.9216    334.43739    334.43739    23655.476    23655.476    2483.3088    2483.3088 
Loop time of 13.7513 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.283 ns/day, 3.820 hours/ns, 72.721 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    | 13.521     | 13.521     | 13.521     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044063   | 0.044063   | 0.044063   |   0.0 |  0.32
Output  | 5.9579e-05 | 5.9579e-05 | 5.9579e-05 |   0.0 |  0.00
Modify  | 0.16069    | 0.16069    | 0.16069    |   0.0 |  1.17
Other   |            | 0.02585    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5390.00 ave        5390 max        5390 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:      327184.0 ave      327184 max      327184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327184
Ave neighs/atom = 163.59200
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 = 332.451037932404, Press = 0.412617495935022
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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    -8571.506    -8571.506   -8657.9216   -8657.9216    334.43739    334.43739    23655.476    23655.476    2483.3088    2483.3088 
   22000   -8567.1452   -8567.1452   -8655.2554   -8655.2554     340.9954     340.9954    23662.014    23662.014     3818.223     3818.223 
Loop time of 13.8757 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.227 ns/day, 3.854 hours/ns, 72.068 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    | 13.648     | 13.648     | 13.648     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044172   | 0.044172   | 0.044172   |   0.0 |  0.32
Output  | 6.4046e-05 | 6.4046e-05 | 6.4046e-05 |   0.0 |  0.00
Modify  | 0.15966    | 0.15966    | 0.15966    |   0.0 |  1.15
Other   |            | 0.0241     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5369.00 ave        5369 max        5369 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:      327398.0 ave      327398 max      327398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327398
Ave neighs/atom = 163.69900
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 = 332.320065574509, Press = 3.99635038097872
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8567.1452   -8567.1452   -8655.2554   -8655.2554     340.9954     340.9954    23662.014    23662.014     3818.223     3818.223 
   23000   -8569.8301   -8569.8301   -8656.3894   -8656.3894    334.99326    334.99326    23681.086    23681.086    442.50017    442.50017 
Loop time of 13.6416 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.334 ns/day, 3.789 hours/ns, 73.305 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    | 13.419     | 13.419     | 13.419     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04318    | 0.04318    | 0.04318    |   0.0 |  0.32
Output  | 9.9384e-05 | 9.9384e-05 | 9.9384e-05 |   0.0 |  0.00
Modify  | 0.15521    | 0.15521    | 0.15521    |   0.0 |  1.14
Other   |            | 0.02392    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5376.00 ave        5376 max        5376 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:      327642.0 ave      327642 max      327642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327642
Ave neighs/atom = 163.82100
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 = 332.313674783875, Press = 4.84085548818958
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8569.8301   -8569.8301   -8656.3894   -8656.3894    334.99326    334.99326    23681.086    23681.086    442.50017    442.50017 
   24000   -8568.2453   -8568.2453   -8655.6752   -8655.6752    338.36271    338.36271    23710.308    23710.308   -1847.3742   -1847.3742 
Loop time of 13.7408 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.288 ns/day, 3.817 hours/ns, 72.776 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    | 13.515     | 13.515     | 13.515     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043194   | 0.043194   | 0.043194   |   0.0 |  0.31
Output  | 5.6516e-05 | 5.6516e-05 | 5.6516e-05 |   0.0 |  0.00
Modify  | 0.15795    | 0.15795    | 0.15795    |   0.0 |  1.15
Other   |            | 0.02418    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5358.00 ave        5358 max        5358 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:      327570.0 ave      327570 max      327570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327570
Ave neighs/atom = 163.78500
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 = 332.358897636311, Press = 4.36250152373944
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8568.2453   -8568.2453   -8655.6752   -8655.6752    338.36271    338.36271    23710.308    23710.308   -1847.3742   -1847.3742 
   25000   -8565.1698   -8565.1698   -8649.5284   -8649.5284    326.47619    326.47619    23716.478    23716.478   -1638.4022   -1638.4022 
Loop time of 13.6618 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.324 ns/day, 3.795 hours/ns, 73.197 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    | 13.433     | 13.433     | 13.433     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043781   | 0.043781   | 0.043781   |   0.0 |  0.32
Output  | 6.0308e-05 | 6.0308e-05 | 6.0308e-05 |   0.0 |  0.00
Modify  | 0.15939    | 0.15939    | 0.15939    |   0.0 |  1.17
Other   |            | 0.02583    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 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:      326792.0 ave      326792 max      326792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326792
Ave neighs/atom = 163.39600
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 = 332.423498755632, Press = 6.26728327013393
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8565.1698   -8565.1698   -8649.5284   -8649.5284    326.47619    326.47619    23716.478    23716.478   -1638.4022   -1638.4022 
   26000   -8569.2888   -8569.2888   -8654.3939   -8654.3939    329.36539    329.36539     23713.18     23713.18   -2285.3053   -2285.3053 
Loop time of 13.7338 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.291 ns/day, 3.815 hours/ns, 72.813 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    | 13.507     | 13.507     | 13.507     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0441     | 0.0441     | 0.0441     |   0.0 |  0.32
Output  | 0.00019292 | 0.00019292 | 0.00019292 |   0.0 |  0.00
Modify  | 0.1576     | 0.1576     | 0.1576     |   0.0 |  1.15
Other   |            | 0.02443    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 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:      326700.0 ave      326700 max      326700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326700
Ave neighs/atom = 163.35000
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 = 332.547683217706, Press = 2.8921723740682
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8569.2888   -8569.2888   -8654.3939   -8654.3939    329.36539    329.36539     23713.18     23713.18   -2285.3053   -2285.3053 
   27000   -8570.0704   -8570.0704   -8655.8287   -8655.8287    331.89384    331.89384    23694.478    23694.478   -651.80437   -651.80437 
Loop time of 13.6869 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.313 ns/day, 3.802 hours/ns, 73.063 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    | 13.464     | 13.464     | 13.464     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043742   | 0.043742   | 0.043742   |   0.0 |  0.32
Output  | 8.9769e-05 | 8.9769e-05 | 8.9769e-05 |   0.0 |  0.00
Modify  | 0.15568    | 0.15568    | 0.15568    |   0.0 |  1.14
Other   |            | 0.02354    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5384.00 ave        5384 max        5384 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:      326662.0 ave      326662 max      326662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326662
Ave neighs/atom = 163.33100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.700581257289, Press = 1.46067669898724
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8570.0704   -8570.0704   -8655.8287   -8655.8287    331.89384    331.89384    23694.478    23694.478   -651.80437   -651.80437 
   28000   -8566.3132   -8566.3132   -8652.8757   -8652.8757    335.00564    335.00564    23687.122    23687.122    900.59044    900.59044 
Loop time of 13.6781 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.317 ns/day, 3.799 hours/ns, 73.110 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    | 13.456     | 13.456     | 13.456     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043709   | 0.043709   | 0.043709   |   0.0 |  0.32
Output  | 9.4988e-05 | 9.4988e-05 | 9.4988e-05 |   0.0 |  0.00
Modify  | 0.15537    | 0.15537    | 0.15537    |   0.0 |  1.14
Other   |            | 0.02325    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5369.00 ave        5369 max        5369 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:      326996.0 ave      326996 max      326996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326996
Ave neighs/atom = 163.49800
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 = 332.671960379578, Press = 1.4393927485058
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8566.3132   -8566.3132   -8652.8757   -8652.8757    335.00564    335.00564    23687.122    23687.122    900.59044    900.59044 
   29000   -8569.7415   -8569.7415   -8653.5433   -8653.5433    324.32151    324.32151    23695.693    23695.693    234.17577    234.17577 
Loop time of 13.6244 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.342 ns/day, 3.785 hours/ns, 73.398 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    | 13.402     | 13.402     | 13.402     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043281   | 0.043281   | 0.043281   |   0.0 |  0.32
Output  | 8.7952e-05 | 8.7952e-05 | 8.7952e-05 |   0.0 |  0.00
Modify  | 0.15531    | 0.15531    | 0.15531    |   0.0 |  1.14
Other   |            | 0.02382    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5384.00 ave        5384 max        5384 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:      327266.0 ave      327266 max      327266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327266
Ave neighs/atom = 163.63300
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 = 332.665903487597, Press = 0.979675769601334
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -8569.7415   -8569.7415   -8653.5433   -8653.5433    324.32151    324.32151    23695.693    23695.693    234.17577    234.17577 
   30000   -8566.9943   -8566.9943   -8652.5275   -8652.5275    331.02201    331.02201    23705.898    23705.898   -1455.2501   -1455.2501 
Loop time of 13.2886 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.502 ns/day, 3.691 hours/ns, 75.252 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    | 13.08      | 13.08      | 13.08      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041264   | 0.041264   | 0.041264   |   0.0 |  0.31
Output  | 6.2774e-05 | 6.2774e-05 | 6.2774e-05 |   0.0 |  0.00
Modify  | 0.14561    | 0.14561    | 0.14561    |   0.0 |  1.10
Other   |            | 0.02176    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 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:      327288.0 ave      327288 max      327288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327288
Ave neighs/atom = 163.64400
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 = 332.662941385413, Press = 3.76559879911452
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   30000   -8566.9943   -8566.9943   -8652.5275   -8652.5275    331.02201    331.02201    23705.898    23705.898   -1455.2501   -1455.2501 
   31000   -8569.5844   -8569.5844   -8656.2433   -8656.2433    335.37888    335.37888    23675.244    23675.244    90.069462    90.069462 
Loop time of 13.2368 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.527 ns/day, 3.677 hours/ns, 75.547 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    | 13.029     | 13.029     | 13.029     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04087    | 0.04087    | 0.04087    |   0.0 |  0.31
Output  | 8.9384e-05 | 8.9384e-05 | 8.9384e-05 |   0.0 |  0.00
Modify  | 0.145      | 0.145      | 0.145      |   0.0 |  1.10
Other   |            | 0.0215     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5357.00 ave        5357 max        5357 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:      326958.0 ave      326958 max      326958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326958
Ave neighs/atom = 163.47900
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 = 332.753412153973, Press = 2.24919217945067
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   31000   -8569.5844   -8569.5844   -8656.2433   -8656.2433    335.37888    335.37888    23675.244    23675.244    90.069462    90.069462 
   32000   -8561.0702   -8561.0702   -8648.2559   -8648.2559    337.41787    337.41787    23715.081    23715.081    -1194.019    -1194.019 
Loop time of 13.2909 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.501 ns/day, 3.692 hours/ns, 75.239 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    | 13.081     | 13.081     | 13.081     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041163   | 0.041163   | 0.041163   |   0.0 |  0.31
Output  | 8.996e-05  | 8.996e-05  | 8.996e-05  |   0.0 |  0.00
Modify  | 0.14639    | 0.14639    | 0.14639    |   0.0 |  1.10
Other   |            | 0.02201    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      327380.0 ave      327380 max      327380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327380
Ave neighs/atom = 163.69000
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 = 332.815302248474, Press = -0.189503747311522
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   32000   -8561.0702   -8561.0702   -8648.2559   -8648.2559    337.41787    337.41787    23715.081    23715.081    -1194.019    -1194.019 
   33000   -8569.5202   -8569.5202   -8653.0407   -8653.0407    323.23293    323.23293    23700.073    23700.073    581.28096    581.28096 
Loop time of 13.2933 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.500 ns/day, 3.693 hours/ns, 75.226 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    | 13.083     | 13.083     | 13.083     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041387   | 0.041387   | 0.041387   |   0.0 |  0.31
Output  | 9.2361e-05 | 9.2361e-05 | 9.2361e-05 |   0.0 |  0.00
Modify  | 0.14706    | 0.14706    | 0.14706    |   0.0 |  1.11
Other   |            | 0.02228    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 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:      326884.0 ave      326884 max      326884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326884
Ave neighs/atom = 163.44200
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 = 332.920217849697, Press = -1.01562869931717
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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 
   33000   -8569.5202   -8569.5202   -8653.0407   -8653.0407    323.23293    323.23293    23700.073    23700.073    581.28096    581.28096 
   34000    -8565.458    -8565.458   -8651.0643   -8651.0643    331.30493    331.30493    23704.182    23704.182   -203.57781   -203.57781 
Loop time of 13.3325 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.480 ns/day, 3.703 hours/ns, 75.005 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    | 13.12      | 13.12      | 13.12      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041951   | 0.041951   | 0.041951   |   0.0 |  0.31
Output  | 9.1049e-05 | 9.1049e-05 | 9.1049e-05 |   0.0 |  0.00
Modify  | 0.14794    | 0.14794    | 0.14794    |   0.0 |  1.11
Other   |            | 0.02207    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5386.00 ave        5386 max        5386 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:      326982.0 ave      326982 max      326982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326982
Ave neighs/atom = 163.49100
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
23694.0441395032

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0