# 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 2.84364253282547*${_u_distance}
variable latticeconst_converted equal 2.84364253282547*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.84364253282547
Lattice spacing in x,y,z = 2.8436425 2.8436425 2.8436425
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 (28.436425 28.436425 28.436425)
  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 (28.436425 28.436425 28.436425)
  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_SunZhangMendelev_2022_Fe__MO_044341472608_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 22994.5547303473    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22994.5547303473/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22994.5547303473/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22994.5547303473/(1*1*${_u_distance})
variable      V0_metal equal 22994.5547303473/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22994.5547303473*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22994.5547303473 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_044341472608_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7962.3698   -7962.3698    -8043.285    -8043.285       313.15       313.15    22994.555    22994.555    3758.6782    3758.6782 
    1000   -7883.6728   -7883.6728   -7960.9281   -7960.9281    298.98589    298.98589    23157.724    23157.724   -1085.8386   -1085.8386 
Loop time of 13.8997 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.216 ns/day, 3.861 hours/ns, 71.944 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    | 13.681     | 13.681     | 13.681     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043977   | 0.043977   | 0.043977   |   0.0 |  0.32
Output  | 0.0002773  | 0.0002773  | 0.0002773  |   0.0 |  0.00
Modify  | 0.14887    | 0.14887    | 0.14887    |   0.0 |  1.07
Other   |            | 0.02546    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7883.6728   -7883.6728   -7960.9281   -7960.9281    298.98589    298.98589    23157.724    23157.724   -1085.8386   -1085.8386 
    2000   -7881.2583   -7881.2583   -7960.9328   -7960.9328    308.34867    308.34867    23147.146    23147.146   -1388.9522   -1388.9522 
Loop time of 14.1853 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.091 ns/day, 3.940 hours/ns, 70.496 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    | 13.972     | 13.972     | 13.972     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043054   | 0.043054   | 0.043054   |   0.0 |  0.30
Output  | 9.3611e-05 | 9.3611e-05 | 9.3611e-05 |   0.0 |  0.00
Modify  | 0.1455     | 0.1455     | 0.1455     |   0.0 |  1.03
Other   |            | 0.02471    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343256.0 ave      343256 max      343256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343256
Ave neighs/atom = 171.62800
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7881.2583   -7881.2583   -7960.9328   -7960.9328    308.34867    308.34867    23147.146    23147.146   -1388.9522   -1388.9522 
    3000   -7883.5164   -7883.5164    -7964.242    -7964.242    312.41626    312.41626    23174.972    23174.972   -3712.8117   -3712.8117 
Loop time of 14.205 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.082 ns/day, 3.946 hours/ns, 70.398 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    | 13.994     | 13.994     | 13.994     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042855   | 0.042855   | 0.042855   |   0.0 |  0.30
Output  | 0.00013934 | 0.00013934 | 0.00013934 |   0.0 |  0.00
Modify  | 0.14403    | 0.14403    | 0.14403    |   0.0 |  1.01
Other   |            | 0.02368    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343346.0 ave      343346 max      343346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343346
Ave neighs/atom = 171.67300
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7883.5164   -7883.5164    -7964.242    -7964.242    312.41626    312.41626    23174.972    23174.972   -3712.8117   -3712.8117 
    4000   -7881.6576   -7881.6576    -7961.898    -7961.898    310.53844    310.53844    23154.729    23154.729   -1050.5324   -1050.5324 
Loop time of 14.3532 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.020 ns/day, 3.987 hours/ns, 69.671 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    | 14.138     | 14.138     | 14.138     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043315   | 0.043315   | 0.043315   |   0.0 |  0.30
Output  | 9.4107e-05 | 9.4107e-05 | 9.4107e-05 |   0.0 |  0.00
Modify  | 0.14697    | 0.14697    | 0.14697    |   0.0 |  1.02
Other   |            | 0.02465    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342946.0 ave      342946 max      342946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342946
Ave neighs/atom = 171.47300
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7881.6576   -7881.6576    -7961.898    -7961.898    310.53844    310.53844    23154.729    23154.729   -1050.5324   -1050.5324 
    5000   -7883.6605   -7883.6605   -7962.9982   -7962.9982    307.04512    307.04512    23141.696    23141.696    208.45064    208.45064 
Loop time of 15.0416 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.744 ns/day, 4.178 hours/ns, 66.482 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.802     | 14.802     | 14.802     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047322   | 0.047322   | 0.047322   |   0.0 |  0.31
Output  | 0.00015368 | 0.00015368 | 0.00015368 |   0.0 |  0.00
Modify  | 0.164      | 0.164      | 0.164      |   0.0 |  1.09
Other   |            | 0.02772    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343228.0 ave      343228 max      343228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343228
Ave neighs/atom = 171.61400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.014272081315, Press = -1212.01416819363
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7883.6605   -7883.6605   -7962.9982   -7962.9982    307.04512    307.04512    23141.696    23141.696    208.45064    208.45064 
    6000   -7881.8833   -7881.8833   -7962.9164   -7962.9164    313.60631    313.60631    23174.673    23174.673   -2157.2332   -2157.2332 
Loop time of 15.4386 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.596 ns/day, 4.289 hours/ns, 64.773 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    | 15.177     | 15.177     | 15.177     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051365   | 0.051365   | 0.051365   |   0.0 |  0.33
Output  | 0.00010174 | 0.00010174 | 0.00010174 |   0.0 |  0.00
Modify  | 0.17703    | 0.17703    | 0.17703    |   0.0 |  1.15
Other   |            | 0.0334     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343426.0 ave      343426 max      343426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343426
Ave neighs/atom = 171.71300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.934133034414, Press = -70.152812263121
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7881.8833   -7881.8833   -7962.9164   -7962.9164    313.60631    313.60631    23174.673    23174.673   -2157.2332   -2157.2332 
    7000   -7876.8091   -7876.8091   -7960.0754   -7960.0754    322.24924    322.24924    23173.589    23173.589   -3246.5449   -3246.5449 
Loop time of 15.4122 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.606 ns/day, 4.281 hours/ns, 64.884 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    | 15.15      | 15.15      | 15.15      |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051788   | 0.051788   | 0.051788   |   0.0 |  0.34
Output  | 9.619e-05  | 9.619e-05  | 9.619e-05  |   0.0 |  0.00
Modify  | 0.17853    | 0.17853    | 0.17853    |   0.0 |  1.16
Other   |            | 0.03217    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342974.0 ave      342974 max      342974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342974
Ave neighs/atom = 171.48700
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 = 314.934644739836, Press = -77.9853898096802
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7876.8091   -7876.8091   -7960.0754   -7960.0754    322.24924    322.24924    23173.589    23173.589   -3246.5449   -3246.5449 
    8000   -7882.5816   -7882.5816   -7964.9741   -7964.9741    318.86744    318.86744    23148.955    23148.955    219.81913    219.81913 
Loop time of 15.3679 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.622 ns/day, 4.269 hours/ns, 65.071 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    | 15.108     | 15.108     | 15.108     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050679   | 0.050679   | 0.050679   |   0.0 |  0.33
Output  | 6.4408e-05 | 6.4408e-05 | 6.4408e-05 |   0.0 |  0.00
Modify  | 0.17811    | 0.17811    | 0.17811    |   0.0 |  1.16
Other   |            | 0.03099    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342992.0 ave      342992 max      342992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342992
Ave neighs/atom = 171.49600
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 = 314.972916611929, Press = -11.6851795916936
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7882.5816   -7882.5816   -7964.9741   -7964.9741    318.86744    318.86744    23148.955    23148.955    219.81913    219.81913 
    9000   -7879.6497   -7879.6497    -7961.588    -7961.588    317.10989    317.10989    23122.619    23122.619    1560.4519    1560.4519 
Loop time of 15.21 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.680 ns/day, 4.225 hours/ns, 65.746 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    | 14.953     | 14.953     | 14.953     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050542   | 0.050542   | 0.050542   |   0.0 |  0.33
Output  | 8.8273e-05 | 8.8273e-05 | 8.8273e-05 |   0.0 |  0.00
Modify  | 0.17312    | 0.17312    | 0.17312    |   0.0 |  1.14
Other   |            | 0.03338    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343152.0 ave      343152 max      343152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343152
Ave neighs/atom = 171.57600
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 = 315.117990540997, Press = -19.355989008329
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7879.6497   -7879.6497    -7961.588    -7961.588    317.10989    317.10989    23122.619    23122.619    1560.4519    1560.4519 
   10000    -7886.337    -7886.337   -7964.6355   -7964.6355    303.02342    303.02342    23151.659    23151.659   -1161.6595   -1161.6595 
Loop time of 15.0771 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.731 ns/day, 4.188 hours/ns, 66.326 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    | 14.831     | 14.831     | 14.831     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047544   | 0.047544   | 0.047544   |   0.0 |  0.32
Output  | 7.9152e-05 | 7.9152e-05 | 7.9152e-05 |   0.0 |  0.00
Modify  | 0.16989    | 0.16989    | 0.16989    |   0.0 |  1.13
Other   |            | 0.02855    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343486.0 ave      343486 max      343486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343486
Ave neighs/atom = 171.74300
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 = 314.567255489444, Press = -19.3862261057922
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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    -7886.337    -7886.337   -7964.6355   -7964.6355    303.02342    303.02342    23151.659    23151.659   -1161.6595   -1161.6595 
   11000    -7881.472    -7881.472   -7963.4324   -7963.4324     317.1951     317.1951    23160.271    23160.271   -915.67181   -915.67181 
Loop time of 15.2159 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.678 ns/day, 4.227 hours/ns, 65.721 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    | 14.969     | 14.969     | 14.969     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047556   | 0.047556   | 0.047556   |   0.0 |  0.31
Output  | 6.4812e-05 | 6.4812e-05 | 6.4812e-05 |   0.0 |  0.00
Modify  | 0.17144    | 0.17144    | 0.17144    |   0.0 |  1.13
Other   |            | 0.02808    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343116.0 ave      343116 max      343116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343116
Ave neighs/atom = 171.55800
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 = 314.182657121958, Press = -13.9010948808121
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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    -7881.472    -7881.472   -7963.4324   -7963.4324     317.1951     317.1951    23160.271    23160.271   -915.67181   -915.67181 
   12000   -7884.4115   -7884.4115   -7964.7651   -7964.7651    310.97684    310.97684     23175.86     23175.86   -3416.3668   -3416.3668 
Loop time of 15.3826 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.617 ns/day, 4.273 hours/ns, 65.008 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    | 15.129     | 15.129     | 15.129     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048513   | 0.048513   | 0.048513   |   0.0 |  0.32
Output  | 9.8749e-05 | 9.8749e-05 | 9.8749e-05 |   0.0 |  0.00
Modify  | 0.17499    | 0.17499    | 0.17499    |   0.0 |  1.14
Other   |            | 0.02996    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343206.0 ave      343206 max      343206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343206
Ave neighs/atom = 171.60300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.594590150227, Press = -12.733907897647
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7884.4115   -7884.4115   -7964.7651   -7964.7651    310.97684    310.97684     23175.86     23175.86   -3416.3668   -3416.3668 
   13000   -7883.1669   -7883.1669    -7964.446    -7964.446    314.55855    314.55855    23141.947    23141.947   -554.89764   -554.89764 
Loop time of 15.2588 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.662 ns/day, 4.239 hours/ns, 65.536 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    | 15.003     | 15.003     | 15.003     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050443   | 0.050443   | 0.050443   |   0.0 |  0.33
Output  | 6.3339e-05 | 6.3339e-05 | 6.3339e-05 |   0.0 |  0.00
Modify  | 0.17344    | 0.17344    | 0.17344    |   0.0 |  1.14
Other   |            | 0.03211    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      342874.0 ave      342874 max      342874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342874
Ave neighs/atom = 171.43700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.709958797062, Press = -13.9828695793684
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7883.1669   -7883.1669    -7964.446    -7964.446    314.55855    314.55855    23141.947    23141.947   -554.89764   -554.89764 
   14000   -7877.5909   -7877.5909   -7961.4777   -7961.4777    324.65035    324.65035    23169.156    23169.156   -2240.2411   -2240.2411 
Loop time of 15.374 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.620 ns/day, 4.271 hours/ns, 65.045 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    | 15.118     | 15.118     | 15.118     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049183   | 0.049183   | 0.049183   |   0.0 |  0.32
Output  | 6.4419e-05 | 6.4419e-05 | 6.4419e-05 |   0.0 |  0.00
Modify  | 0.17708    | 0.17708    | 0.17708    |   0.0 |  1.15
Other   |            | 0.02982    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343288.0 ave      343288 max      343288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343288
Ave neighs/atom = 171.64400
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 = 313.829283705962, Press = -7.2612632482732
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7877.5909   -7877.5909   -7961.4777   -7961.4777    324.65035    324.65035    23169.156    23169.156   -2240.2411   -2240.2411 
   15000   -7883.6154   -7883.6154   -7964.0154   -7964.0154    311.15627    311.15627    23134.326    23134.326    39.710418    39.710418 
Loop time of 15.418 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.604 ns/day, 4.283 hours/ns, 64.859 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    | 15.161     | 15.161     | 15.161     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049759   | 0.049759   | 0.049759   |   0.0 |  0.32
Output  | 6.4324e-05 | 6.4324e-05 | 6.4324e-05 |   0.0 |  0.00
Modify  | 0.17668    | 0.17668    | 0.17668    |   0.0 |  1.15
Other   |            | 0.03071    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343032.0 ave      343032 max      343032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343032
Ave neighs/atom = 171.51600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.947209801071, Press = -1.02928856956145
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7883.6154   -7883.6154   -7964.0154   -7964.0154    311.15627    311.15627    23134.326    23134.326    39.710418    39.710418 
   16000   -7882.6254   -7882.6254   -7963.4122   -7963.4122    312.65321    312.65321    23129.177    23129.177    40.754368    40.754368 
Loop time of 15.3552 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.627 ns/day, 4.265 hours/ns, 65.124 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    | 15.102     | 15.102     | 15.102     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047901   | 0.047901   | 0.047901   |   0.0 |  0.31
Output  | 9.8923e-05 | 9.8923e-05 | 9.8923e-05 |   0.0 |  0.00
Modify  | 0.17649    | 0.17649    | 0.17649    |   0.0 |  1.15
Other   |            | 0.02837    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343420.0 ave      343420 max      343420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343420
Ave neighs/atom = 171.71000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.782931400677, Press = -1.88204788124904
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7882.6254   -7882.6254   -7963.4122   -7963.4122    312.65321    312.65321    23129.177    23129.177    40.754368    40.754368 
   17000   -7881.4935   -7881.4935   -7963.6786   -7963.6786    318.06471    318.06471    23127.961    23127.961    651.49483    651.49483 
Loop time of 14.584 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.924 ns/day, 4.051 hours/ns, 68.568 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    | 14.354     | 14.354     | 14.354     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04453    | 0.04453    | 0.04453    |   0.0 |  0.31
Output  | 6.2962e-05 | 6.2962e-05 | 6.2962e-05 |   0.0 |  0.00
Modify  | 0.16043    | 0.16043    | 0.16043    |   0.0 |  1.10
Other   |            | 0.02545    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343454.0 ave      343454 max      343454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343454
Ave neighs/atom = 171.72700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.622324976316, Press = -8.95865005111867
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7881.4935   -7881.4935   -7963.6786   -7963.6786    318.06471    318.06471    23127.961    23127.961    651.49483    651.49483 
   18000   -7884.3498   -7884.3498   -7967.4864   -7967.4864     321.7472     321.7472    23123.218    23123.218    1060.8661    1060.8661 
Loop time of 14.4591 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.975 ns/day, 4.016 hours/ns, 69.161 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    | 14.232     | 14.232     | 14.232     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04397    | 0.04397    | 0.04397    |   0.0 |  0.30
Output  | 6.9619e-05 | 6.9619e-05 | 6.9619e-05 |   0.0 |  0.00
Modify  | 0.15783    | 0.15783    | 0.15783    |   0.0 |  1.09
Other   |            | 0.02489    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343438.0 ave      343438 max      343438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343438
Ave neighs/atom = 171.71900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.519637198228, Press = -0.637794414263885
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7884.3498   -7884.3498   -7967.4864   -7967.4864     321.7472     321.7472    23123.218    23123.218    1060.8661    1060.8661 
   19000   -7879.7301   -7879.7301   -7962.2962   -7962.2962    319.53904    319.53904    23124.527    23124.527    1284.3336    1284.3336 
Loop time of 14.2055 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.082 ns/day, 3.946 hours/ns, 70.395 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    | 13.986     | 13.986     | 13.986     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042854   | 0.042854   | 0.042854   |   0.0 |  0.30
Output  | 5.9838e-05 | 5.9838e-05 | 5.9838e-05 |   0.0 |  0.00
Modify  | 0.15215    | 0.15215    | 0.15215    |   0.0 |  1.07
Other   |            | 0.02409    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343154.0 ave      343154 max      343154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343154
Ave neighs/atom = 171.57700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.380717508795, Press = -5.07473662617018
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7879.7301   -7879.7301   -7962.2962   -7962.2962    319.53904    319.53904    23124.527    23124.527    1284.3336    1284.3336 
   20000    -7882.459    -7882.459   -7963.4283   -7963.4283    313.35949    313.35949    23081.151    23081.151    4306.0514    4306.0514 
Loop time of 14.5453 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.940 ns/day, 4.040 hours/ns, 68.751 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    | 14.319     | 14.319     | 14.319     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044181   | 0.044181   | 0.044181   |   0.0 |  0.30
Output  | 9.6409e-05 | 9.6409e-05 | 9.6409e-05 |   0.0 |  0.00
Modify  | 0.15787    | 0.15787    | 0.15787    |   0.0 |  1.09
Other   |            | 0.02466    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343328.0 ave      343328 max      343328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343328
Ave neighs/atom = 171.66400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.357429812628, Press = -10.1438467838501
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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    -7882.459    -7882.459   -7963.4283   -7963.4283    313.35949    313.35949    23081.151    23081.151    4306.0514    4306.0514 
   21000   -7881.3487   -7881.3487   -7962.4504   -7962.4504     313.8721     313.8721    23178.533    23178.533   -2992.2009   -2992.2009 
Loop time of 15.1419 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.706 ns/day, 4.206 hours/ns, 66.042 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    | 14.893     | 14.893     | 14.893     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047613   | 0.047613   | 0.047613   |   0.0 |  0.31
Output  | 6.3716e-05 | 6.3716e-05 | 6.3716e-05 |   0.0 |  0.00
Modify  | 0.17308    | 0.17308    | 0.17308    |   0.0 |  1.14
Other   |            | 0.02804    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343720.0 ave      343720 max      343720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343720
Ave neighs/atom = 171.86000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.320293470399, Press = -4.39226410216527
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7881.3487   -7881.3487   -7962.4504   -7962.4504     313.8721     313.8721    23178.533    23178.533   -2992.2009   -2992.2009 
   22000   -7878.3812   -7878.3812   -7959.6719   -7959.6719    314.60364    314.60364    23129.397    23129.397    842.95448    842.95448 
Loop time of 15.0989 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.722 ns/day, 4.194 hours/ns, 66.230 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    | 14.86      | 14.86      | 14.86      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046026   | 0.046026   | 0.046026   |   0.0 |  0.30
Output  | 6.4498e-05 | 6.4498e-05 | 6.4498e-05 |   0.0 |  0.00
Modify  | 0.16697    | 0.16697    | 0.16697    |   0.0 |  1.11
Other   |            | 0.02625    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343084.0 ave      343084 max      343084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343084
Ave neighs/atom = 171.54200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.508373751878, Press = -7.325362166627
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7878.3812   -7878.3812   -7959.6719   -7959.6719    314.60364    314.60364    23129.397    23129.397    842.95448    842.95448 
   23000   -7881.5282   -7881.5282   -7964.2426   -7964.2426    320.11359    320.11359    23145.483    23145.483   -2839.0831   -2839.0831 
Loop time of 14.5793 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.926 ns/day, 4.050 hours/ns, 68.590 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    | 14.353     | 14.353     | 14.353     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044353   | 0.044353   | 0.044353   |   0.0 |  0.30
Output  | 6.4245e-05 | 6.4245e-05 | 6.4245e-05 |   0.0 |  0.00
Modify  | 0.1563     | 0.1563     | 0.1563     |   0.0 |  1.07
Other   |            | 0.0252     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343338.0 ave      343338 max      343338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343338
Ave neighs/atom = 171.66900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.513315983791, Press = 2.45078913539378
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7881.5282   -7881.5282   -7964.2426   -7964.2426    320.11359    320.11359    23145.483    23145.483   -2839.0831   -2839.0831 
   24000   -7882.1817   -7882.1817   -7963.9641   -7963.9641    316.50631    316.50631    23101.895    23101.895    1232.3927    1232.3927 
Loop time of 15.0188 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.753 ns/day, 4.172 hours/ns, 66.583 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    | 14.767     | 14.767     | 14.767     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049333   | 0.049333   | 0.049333   |   0.0 |  0.33
Output  | 8.9666e-05 | 8.9666e-05 | 8.9666e-05 |   0.0 |  0.00
Modify  | 0.17195    | 0.17195    | 0.17195    |   0.0 |  1.14
Other   |            | 0.03082    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343114.0 ave      343114 max      343114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343114
Ave neighs/atom = 171.55700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.414215184385, Press = -0.216521846598866
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7882.1817   -7882.1817   -7963.9641   -7963.9641    316.50631    316.50631    23101.895    23101.895    1232.3927    1232.3927 
   25000    -7879.995    -7879.995    -7960.213    -7960.213    310.45175    310.45175    23159.345    23159.345   -1902.7811   -1902.7811 
Loop time of 14.1338 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.113 ns/day, 3.926 hours/ns, 70.752 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    | 13.917     | 13.917     | 13.917     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042532   | 0.042532   | 0.042532   |   0.0 |  0.30
Output  | 6.688e-05  | 6.688e-05  | 6.688e-05  |   0.0 |  0.00
Modify  | 0.15       | 0.15       | 0.15       |   0.0 |  1.06
Other   |            | 0.02381    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343582.0 ave      343582 max      343582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343582
Ave neighs/atom = 171.79100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.340662487755, Press = -4.78038333932456
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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    -7879.995    -7879.995    -7960.213    -7960.213    310.45175    310.45175    23159.345    23159.345   -1902.7811   -1902.7811 
   26000   -7881.7237   -7881.7237   -7963.9917   -7963.9917    318.38574    318.38574      23122.8      23122.8    1452.7119    1452.7119 
Loop time of 15.0353 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.746 ns/day, 4.176 hours/ns, 66.510 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    | 14.791     | 14.791     | 14.791     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046443   | 0.046443   | 0.046443   |   0.0 |  0.31
Output  | 6.4717e-05 | 6.4717e-05 | 6.4717e-05 |   0.0 |  0.00
Modify  | 0.17087    | 0.17087    | 0.17087    |   0.0 |  1.14
Other   |            | 0.0267     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343154.0 ave      343154 max      343154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343154
Ave neighs/atom = 171.57700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.469578461687, Press = -4.57380387015656
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7881.7237   -7881.7237   -7963.9917   -7963.9917    318.38574    318.38574      23122.8      23122.8    1452.7119    1452.7119 
   27000   -7882.1238   -7882.1238   -7963.5525   -7963.5525    315.13745    315.13745    23156.149    23156.149   -1218.4941   -1218.4941 
Loop time of 14.5387 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.943 ns/day, 4.039 hours/ns, 68.782 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    | 14.309     | 14.309     | 14.309     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044996   | 0.044996   | 0.044996   |   0.0 |  0.31
Output  | 6.3936e-05 | 6.3936e-05 | 6.3936e-05 |   0.0 |  0.00
Modify  | 0.15824    | 0.15824    | 0.15824    |   0.0 |  1.09
Other   |            | 0.02629    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343406.0 ave      343406 max      343406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343406
Ave neighs/atom = 171.70300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.433434253973, Press = -7.44983158294905
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7882.1238   -7882.1238   -7963.5525   -7963.5525    315.13745    315.13745    23156.149    23156.149   -1218.4941   -1218.4941 
   28000   -7887.3367   -7887.3367   -7967.6862   -7967.6862    310.96075    310.96075    23148.484    23148.484   -948.97097   -948.97097 
Loop time of 15.0515 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.740 ns/day, 4.181 hours/ns, 66.439 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    | 14.813     | 14.813     | 14.813     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046089   | 0.046089   | 0.046089   |   0.0 |  0.31
Output  | 9.0765e-05 | 9.0765e-05 | 9.0765e-05 |   0.0 |  0.00
Modify  | 0.16677    | 0.16677    | 0.16677    |   0.0 |  1.11
Other   |            | 0.02598    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343128.0 ave      343128 max      343128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343128
Ave neighs/atom = 171.56400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.383600205683, Press = -5.60875494308355
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7887.3367   -7887.3367   -7967.6862   -7967.6862    310.96075    310.96075    23148.484    23148.484   -948.97097   -948.97097 
   29000   -7880.9475   -7880.9475   -7961.5637   -7961.5637    311.99301    311.99301    23172.298    23172.298   -1690.9073   -1690.9073 
Loop time of 15.0985 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.722 ns/day, 4.194 hours/ns, 66.232 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    | 14.855     | 14.855     | 14.855     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046531   | 0.046531   | 0.046531   |   0.0 |  0.31
Output  | 6.6081e-05 | 6.6081e-05 | 6.6081e-05 |   0.0 |  0.00
Modify  | 0.17037    | 0.17037    | 0.17037    |   0.0 |  1.13
Other   |            | 0.0262     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343038.0 ave      343038 max      343038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343038
Ave neighs/atom = 171.51900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.312487919744, Press = -3.04588306444007
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7880.9475   -7880.9475   -7961.5637   -7961.5637    311.99301    311.99301    23172.298    23172.298   -1690.9073   -1690.9073 
   30000   -7884.7634   -7884.7634   -7963.0632   -7963.0632    303.02838    303.02838    23139.096    23139.096   -93.782272   -93.782272 
Loop time of 15.0207 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.752 ns/day, 4.172 hours/ns, 66.575 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    | 14.778     | 14.778     | 14.778     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046709   | 0.046709   | 0.046709   |   0.0 |  0.31
Output  | 0.00033257 | 0.00033257 | 0.00033257 |   0.0 |  0.00
Modify  | 0.16917    | 0.16917    | 0.16917    |   0.0 |  1.13
Other   |            | 0.02622    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343030.0 ave      343030 max      343030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343030
Ave neighs/atom = 171.51500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.27543911767, Press = 1.13596730326512
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7884.7634   -7884.7634   -7963.0632   -7963.0632    303.02838    303.02838    23139.096    23139.096   -93.782272   -93.782272 
   31000   -7880.6883   -7880.6883   -7964.4027   -7964.4027    323.98342    323.98342    23151.917    23151.917   -1962.7933   -1962.7933 
Loop time of 15.2252 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.675 ns/day, 4.229 hours/ns, 65.680 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    | 14.979     | 14.979     | 14.979     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047306   | 0.047306   | 0.047306   |   0.0 |  0.31
Output  | 6.9096e-05 | 6.9096e-05 | 6.9096e-05 |   0.0 |  0.00
Modify  | 0.17274    | 0.17274    | 0.17274    |   0.0 |  1.13
Other   |            | 0.02643    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343362.0 ave      343362 max      343362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343362
Ave neighs/atom = 171.68100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.262842891977, Press = 3.33173287732312
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7880.6883   -7880.6883   -7964.4027   -7964.4027    323.98342    323.98342    23151.917    23151.917   -1962.7933   -1962.7933 
   32000   -7883.6901   -7883.6901   -7963.4003   -7963.4003    308.48651    308.48651    23162.993    23162.993   -2218.8478   -2218.8478 
Loop time of 15.0333 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.747 ns/day, 4.176 hours/ns, 66.519 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    | 14.786     | 14.786     | 14.786     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047791   | 0.047791   | 0.047791   |   0.0 |  0.32
Output  | 6.4866e-05 | 6.4866e-05 | 6.4866e-05 |   0.0 |  0.00
Modify  | 0.17145    | 0.17145    | 0.17145    |   0.0 |  1.14
Other   |            | 0.02761    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343198.0 ave      343198 max      343198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343198
Ave neighs/atom = 171.59900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.300180990147, Press = 0.211846575428595
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7883.6901   -7883.6901   -7963.4003   -7963.4003    308.48651    308.48651    23162.993    23162.993   -2218.8478   -2218.8478 
   33000   -7882.1463   -7882.1463    -7963.261    -7963.261    313.92223    313.92223    23135.805    23135.805    1048.7414    1048.7414 
Loop time of 15.185 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.690 ns/day, 4.218 hours/ns, 65.855 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    | 14.935     | 14.935     | 14.935     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047798   | 0.047798   | 0.047798   |   0.0 |  0.31
Output  | 6.3525e-05 | 6.3525e-05 | 6.3525e-05 |   0.0 |  0.00
Modify  | 0.17434    | 0.17434    | 0.17434    |   0.0 |  1.15
Other   |            | 0.0275     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343042.0 ave      343042 max      343042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343042
Ave neighs/atom = 171.52100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.297113584546, Press = -1.89990931242101
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -7882.1463   -7882.1463    -7963.261    -7963.261    313.92223    313.92223    23135.805    23135.805    1048.7414    1048.7414 
   34000    -7883.551    -7883.551    -7964.788    -7964.788    314.39572    314.39572    23114.205    23114.205    1973.7281    1973.7281 
Loop time of 15.0077 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.757 ns/day, 4.169 hours/ns, 66.632 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    | 14.76      | 14.76      | 14.76      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048479   | 0.048479   | 0.048479   |   0.0 |  0.32
Output  | 7.5696e-05 | 7.5696e-05 | 7.5696e-05 |   0.0 |  0.00
Modify  | 0.16832    | 0.16832    | 0.16832    |   0.0 |  1.12
Other   |            | 0.03061    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      343204.0 ave      343204 max      343204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343204
Ave neighs/atom = 171.60200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23136.4279872212

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0