# 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 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_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    -7957.202    -7957.202    -8043.285    -8043.285       333.15       333.15    22994.555    22994.555    3998.7281    3998.7281 
    1000   -7872.5059   -7872.5059   -7955.4565   -7955.4565    321.02739    321.02739    23158.491    23158.491   -334.44404   -334.44404 
Loop time of 13.6777 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.317 ns/day, 3.799 hours/ns, 73.112 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    | 13.463     | 13.463     | 13.463     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042724   | 0.042724   | 0.042724   |   0.0 |  0.31
Output  | 0.00026696 | 0.00026696 | 0.00026696 |   0.0 |  0.00
Modify  | 0.14665    | 0.14665    | 0.14665    |   0.0 |  1.07
Other   |            | 0.02465    |            |       |  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   -7872.5059   -7872.5059   -7955.4565   -7955.4565    321.02739    321.02739    23158.491    23158.491   -334.44404   -334.44404 
    2000   -7871.4479   -7871.4479   -7955.9409   -7955.9409    326.99658    326.99658     23139.89     23139.89   -557.30965   -557.30965 
Loop time of 13.9812 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.180 ns/day, 3.884 hours/ns, 71.524 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    | 13.773     | 13.773     | 13.773     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042213   | 0.042213   | 0.042213   |   0.0 |  0.30
Output  | 0.00011589 | 0.00011589 | 0.00011589 |   0.0 |  0.00
Modify  | 0.14275    | 0.14275    | 0.14275    |   0.0 |  1.02
Other   |            | 0.02365    |            |       |  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 = 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   -7871.4479   -7871.4479   -7955.9409   -7955.9409    326.99658    326.99658     23139.89     23139.89   -557.30965   -557.30965 
    3000   -7872.7186   -7872.7186   -7958.8634   -7958.8634    333.38954    333.38954    23115.689    23115.689    1611.4513    1611.4513 
Loop time of 14.0365 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.155 ns/day, 3.899 hours/ns, 71.243 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    | 13.827     | 13.827     | 13.827     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041915   | 0.041915   | 0.041915   |   0.0 |  0.30
Output  | 0.00010783 | 0.00010783 | 0.00010783 |   0.0 |  0.00
Modify  | 0.14324    | 0.14324    | 0.14324    |   0.0 |  1.02
Other   |            | 0.02376    |            |       |  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:      343456.0 ave      343456 max      343456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343456
Ave neighs/atom = 171.72800
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   -7872.7186   -7872.7186   -7958.8634   -7958.8634    333.38954    333.38954    23115.689    23115.689    1611.4513    1611.4513 
    4000   -7869.7938   -7869.7938   -7958.0502   -7958.0502    341.56125    341.56125     23163.27     23163.27   -1086.2889   -1086.2889 
Loop time of 14.1113 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.123 ns/day, 3.920 hours/ns, 70.865 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    | 13.9       | 13.9       | 13.9       |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042411   | 0.042411   | 0.042411   |   0.0 |  0.30
Output  | 8.419e-05  | 8.419e-05  | 8.419e-05  |   0.0 |  0.00
Modify  | 0.14483    | 0.14483    | 0.14483    |   0.0 |  1.03
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:      343634.0 ave      343634 max      343634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343634
Ave neighs/atom = 171.81700
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   -7869.7938   -7869.7938   -7958.0502   -7958.0502    341.56125    341.56125     23163.27     23163.27   -1086.2889   -1086.2889 
    5000   -7873.5211   -7873.5211   -7960.2932   -7960.2932    335.81711    335.81711    23164.439    23164.439   -1217.1267   -1217.1267 
Loop time of 14.345 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.023 ns/day, 3.985 hours/ns, 69.711 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    | 14.13      | 14.13      | 14.13      |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04328    | 0.04328    | 0.04328    |   0.0 |  0.30
Output  | 7.8542e-05 | 7.8542e-05 | 7.8542e-05 |   0.0 |  0.00
Modify  | 0.14781    | 0.14781    | 0.14781    |   0.0 |  1.03
Other   |            | 0.02426    |            |       |  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:      343242.0 ave      343242 max      343242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343242
Ave neighs/atom = 171.62100
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 = 330.683685333263, Press = 694.247016853148
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   -7873.5211   -7873.5211   -7960.2932   -7960.2932    335.81711    335.81711    23164.439    23164.439   -1217.1267   -1217.1267 
    6000   -7870.5753   -7870.5753   -7959.1853   -7959.1853    342.93019    342.93019    23171.226    23171.226   -2234.4831   -2234.4831 
Loop time of 14.5353 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.944 ns/day, 4.038 hours/ns, 68.798 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.307     | 14.307     | 14.307     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04399    | 0.04399    | 0.04399    |   0.0 |  0.30
Output  | 6.087e-05  | 6.087e-05  | 6.087e-05  |   0.0 |  0.00
Modify  | 0.15927    | 0.15927    | 0.15927    |   0.0 |  1.10
Other   |            | 0.02543    |            |       |  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:      343218.0 ave      343218 max      343218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343218
Ave neighs/atom = 171.60900
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 = 332.33330895208, Press = 7.53752962084411
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   -7870.5753   -7870.5753   -7959.1853   -7959.1853    342.93019    342.93019    23171.226    23171.226   -2234.4831   -2234.4831 
    7000   -7873.2941   -7873.2941   -7957.5046   -7957.5046    325.90348    325.90348    23106.563    23106.563    2950.6475    2950.6475 
Loop time of 14.3057 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.040 ns/day, 3.974 hours/ns, 69.902 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    | 14.085     | 14.085     | 14.085     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043063   | 0.043063   | 0.043063   |   0.0 |  0.30
Output  | 5.715e-05  | 5.715e-05  | 5.715e-05  |   0.0 |  0.00
Modify  | 0.15314    | 0.15314    | 0.15314    |   0.0 |  1.07
Other   |            | 0.02428    |            |       |  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:      343146.0 ave      343146 max      343146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343146
Ave neighs/atom = 171.57300
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 = 333.171295241599, Press = 44.0444986256247
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   -7873.2941   -7873.2941   -7957.5046   -7957.5046    325.90348    325.90348    23106.563    23106.563    2950.6475    2950.6475 
    8000    -7866.231    -7866.231   -7954.6031   -7954.6031    342.00913    342.00913    23141.979    23141.979    644.08099    644.08099 
Loop time of 14.2986 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.043 ns/day, 3.972 hours/ns, 69.937 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    | 14.079     | 14.079     | 14.079     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042534   | 0.042534   | 0.042534   |   0.0 |  0.30
Output  | 8.066e-05  | 8.066e-05  | 8.066e-05  |   0.0 |  0.00
Modify  | 0.15252    | 0.15252    | 0.15252    |   0.0 |  1.07
Other   |            | 0.02443    |            |       |  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:      343754.0 ave      343754 max      343754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343754
Ave neighs/atom = 171.87700
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 = 333.448645557412, Press = 0.894845498584155
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    -7866.231    -7866.231   -7954.6031   -7954.6031    342.00913    342.00913    23141.979    23141.979    644.08099    644.08099 
    9000    -7872.264    -7872.264   -7957.9088   -7957.9088    331.45444    331.45444    23147.572    23147.572    274.44849    274.44849 
Loop time of 14.4226 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.991 ns/day, 4.006 hours/ns, 69.335 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    | 14.199     | 14.199     | 14.199     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043364   | 0.043364   | 0.043364   |   0.0 |  0.30
Output  | 5.447e-05  | 5.447e-05  | 5.447e-05  |   0.0 |  0.00
Modify  | 0.15568    | 0.15568    | 0.15568    |   0.0 |  1.08
Other   |            | 0.0247     |            |       |  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:      343578.0 ave      343578 max      343578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343578
Ave neighs/atom = 171.78900
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 = 333.932835052505, Press = -24.1124532064565
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    -7872.264    -7872.264   -7957.9088   -7957.9088    331.45444    331.45444    23147.572    23147.572    274.44849    274.44849 
   10000   -7868.0837   -7868.0837   -7957.3828   -7957.3828    345.59665    345.59665    23156.523    23156.523   -933.85622   -933.85622 
Loop time of 14.3868 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.006 ns/day, 3.996 hours/ns, 69.508 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    | 14.163     | 14.163     | 14.163     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043465   | 0.043465   | 0.043465   |   0.0 |  0.30
Output  | 6.0514e-05 | 6.0514e-05 | 6.0514e-05 |   0.0 |  0.00
Modify  | 0.15531    | 0.15531    | 0.15531    |   0.0 |  1.08
Other   |            | 0.02462    |            |       |  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:      343410.0 ave      343410 max      343410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343410
Ave neighs/atom = 171.70500
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 = 334.175054449551, Press = 17.3570339468654
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   -7868.0837   -7868.0837   -7957.3828   -7957.3828    345.59665    345.59665    23156.523    23156.523   -933.85622   -933.85622 
   11000   -7873.0603   -7873.0603   -7958.8137   -7958.8137    331.87431    331.87431     23151.97     23151.97   -759.99114   -759.99114 
Loop time of 14.3355 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.027 ns/day, 3.982 hours/ns, 69.757 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    | 14.114     | 14.114     | 14.114     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042975   | 0.042975   | 0.042975   |   0.0 |  0.30
Output  | 5.6555e-05 | 5.6555e-05 | 5.6555e-05 |   0.0 |  0.00
Modify  | 0.15394    | 0.15394    | 0.15394    |   0.0 |  1.07
Other   |            | 0.02444    |            |       |  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:      343322.0 ave      343322 max      343322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343322
Ave neighs/atom = 171.66100
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 = 334.344546392776, Press = 4.77098116944185
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   -7873.0603   -7873.0603   -7958.8137   -7958.8137    331.87431    331.87431     23151.97     23151.97   -759.99114   -759.99114 
   12000   -7873.9714   -7873.9714   -7959.7965   -7959.7965    332.15191    332.15191    23141.276    23141.276   -122.90041   -122.90041 
Loop time of 14.3245 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.032 ns/day, 3.979 hours/ns, 69.811 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    | 14.102     | 14.102     | 14.102     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043098   | 0.043098   | 0.043098   |   0.0 |  0.30
Output  | 8.2431e-05 | 8.2431e-05 | 8.2431e-05 |   0.0 |  0.00
Modify  | 0.15422    | 0.15422    | 0.15422    |   0.0 |  1.08
Other   |            | 0.02467    |            |       |  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:      343298.0 ave      343298 max      343298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343298
Ave neighs/atom = 171.64900
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 = 334.346616097535, Press = 9.18298638661561
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   -7873.9714   -7873.9714   -7959.7965   -7959.7965    332.15191    332.15191    23141.276    23141.276   -122.90041   -122.90041 
   13000   -7870.0052   -7870.0052   -7955.9986   -7955.9986    332.80337    332.80337    23124.387    23124.387    1194.0357    1194.0357 
Loop time of 14.4389 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.984 ns/day, 4.011 hours/ns, 69.257 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    | 14.213     | 14.213     | 14.213     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043665   | 0.043665   | 0.043665   |   0.0 |  0.30
Output  | 5.5191e-05 | 5.5191e-05 | 5.5191e-05 |   0.0 |  0.00
Modify  | 0.15701    | 0.15701    | 0.15701    |   0.0 |  1.09
Other   |            | 0.02551    |            |       |  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:      343374.0 ave      343374 max      343374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343374
Ave neighs/atom = 171.68700
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 = 334.030128883977, Press = 2.90879107726586
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   -7870.0052   -7870.0052   -7955.9986   -7955.9986    332.80337    332.80337    23124.387    23124.387    1194.0357    1194.0357 
   14000   -7872.8093   -7872.8093   -7956.8711   -7956.8711    325.32777    325.32777    23186.606    23186.606   -3771.1676   -3771.1676 
Loop time of 14.2401 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.067 ns/day, 3.956 hours/ns, 70.224 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    | 14.021     | 14.021     | 14.021     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042492   | 0.042492   | 0.042492   |   0.0 |  0.30
Output  | 5.9457e-05 | 5.9457e-05 | 5.9457e-05 |   0.0 |  0.00
Modify  | 0.15237    | 0.15237    | 0.15237    |   0.0 |  1.07
Other   |            | 0.0242     |            |       |  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:      343634.0 ave      343634 max      343634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343634
Ave neighs/atom = 171.81700
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 = 334.026933548037, Press = -7.85801536009474
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   -7872.8093   -7872.8093   -7956.8711   -7956.8711    325.32777    325.32777    23186.606    23186.606   -3771.1676   -3771.1676 
   15000   -7869.7895   -7869.7895   -7956.3942   -7956.3942      335.169      335.169    23136.906    23136.906    751.48762    751.48762 
Loop time of 14.2205 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.076 ns/day, 3.950 hours/ns, 70.321 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    | 14.003     | 14.003     | 14.003     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042456   | 0.042456   | 0.042456   |   0.0 |  0.30
Output  | 5.9477e-05 | 5.9477e-05 | 5.9477e-05 |   0.0 |  0.00
Modify  | 0.15101    | 0.15101    | 0.15101    |   0.0 |  1.06
Other   |            | 0.02392    |            |       |  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:      343110.0 ave      343110 max      343110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343110
Ave neighs/atom = 171.55500
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 = 333.90953499523, Press = -1.00642392852025
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   -7869.7895   -7869.7895   -7956.3942   -7956.3942      335.169      335.169    23136.906    23136.906    751.48762    751.48762 
   16000   -7872.5266   -7872.5266   -7958.9571   -7958.9571    334.49493    334.49493    23144.565    23144.565    685.30779    685.30779 
Loop time of 14.3948 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.002 ns/day, 3.999 hours/ns, 69.470 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.17      | 14.17      | 14.17      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04358    | 0.04358    | 0.04358    |   0.0 |  0.30
Output  | 7.9756e-05 | 7.9756e-05 | 7.9756e-05 |   0.0 |  0.00
Modify  | 0.15619    | 0.15619    | 0.15619    |   0.0 |  1.09
Other   |            | 0.02456    |            |       |  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:      343434.0 ave      343434 max      343434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343434
Ave neighs/atom = 171.71700
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 = 333.737975897462, Press = -6.45059878677562
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   -7872.5266   -7872.5266   -7958.9571   -7958.9571    334.49493    334.49493    23144.565    23144.565    685.30779    685.30779 
   17000   -7868.5865   -7868.5865   -7956.5576   -7956.5576    340.45721    340.45721    23163.235    23163.235   -823.81724   -823.81724 
Loop time of 14.4245 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.990 ns/day, 4.007 hours/ns, 69.326 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    | 14.2       | 14.2       | 14.2       |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043416   | 0.043416   | 0.043416   |   0.0 |  0.30
Output  | 5.6978e-05 | 5.6978e-05 | 5.6978e-05 |   0.0 |  0.00
Modify  | 0.15618    | 0.15618    | 0.15618    |   0.0 |  1.08
Other   |            | 0.02492    |            |       |  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:      343466.0 ave      343466 max      343466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343466
Ave neighs/atom = 171.73300
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 = 333.739959092219, Press = 0.389591299084091
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   -7868.5865   -7868.5865   -7956.5576   -7956.5576    340.45721    340.45721    23163.235    23163.235   -823.81724   -823.81724 
   18000   -7871.6147   -7871.6147   -7959.3815   -7959.3815    339.66645    339.66645    23150.363    23150.363    351.03505    351.03505 
Loop time of 14.7081 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.874 ns/day, 4.086 hours/ns, 67.990 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    | 14.474     | 14.474     | 14.474     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044757   | 0.044757   | 0.044757   |   0.0 |  0.30
Output  | 5.8197e-05 | 5.8197e-05 | 5.8197e-05 |   0.0 |  0.00
Modify  | 0.16335    | 0.16335    | 0.16335    |   0.0 |  1.11
Other   |            | 0.02586    |            |       |  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:      343282.0 ave      343282 max      343282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343282
Ave neighs/atom = 171.64100
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 = 333.896773634304, Press = 1.28038431901863
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   -7871.6147   -7871.6147   -7959.3815   -7959.3815    339.66645    339.66645    23150.363    23150.363    351.03505    351.03505 
   19000   -7870.1383   -7870.1383   -7957.9219   -7957.9219    339.73146    339.73146    23154.405    23154.405   -103.64856   -103.64856 
Loop time of 15.2248 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.675 ns/day, 4.229 hours/ns, 65.682 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    | 14.972     | 14.972     | 14.972     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049029   | 0.049029   | 0.049029   |   0.0 |  0.32
Output  | 5.4424e-05 | 5.4424e-05 | 5.4424e-05 |   0.0 |  0.00
Modify  | 0.17386    | 0.17386    | 0.17386    |   0.0 |  1.14
Other   |            | 0.02951    |            |       |  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:      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 = 333.889665384142, Press = -0.131793984116436
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   -7870.1383   -7870.1383   -7957.9219   -7957.9219    339.73146    339.73146    23154.405    23154.405   -103.64856   -103.64856 
   20000   -7874.3291   -7874.3291   -7959.9537   -7959.9537    331.37615    331.37615    23147.126    23147.126    1037.2622    1037.2622 
Loop time of 15.3168 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.641 ns/day, 4.255 hours/ns, 65.288 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    | 15.064     | 15.064     | 15.064     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048443   | 0.048443   | 0.048443   |   0.0 |  0.32
Output  | 9.5329e-05 | 9.5329e-05 | 9.5329e-05 |   0.0 |  0.00
Modify  | 0.17596    | 0.17596    | 0.17596    |   0.0 |  1.15
Other   |            | 0.02876    |            |       |  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:      343366.0 ave      343366 max      343366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343366
Ave neighs/atom = 171.68300
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 = 334.016064898379, Press = 1.80548102509214
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   -7874.3291   -7874.3291   -7959.9537   -7959.9537    331.37615    331.37615    23147.126    23147.126    1037.2622    1037.2622 
   21000   -7871.0693   -7871.0693   -7958.6112   -7958.6112    338.79619    338.79619    23108.594    23108.594    2312.1724    2312.1724 
Loop time of 14.6445 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.900 ns/day, 4.068 hours/ns, 68.285 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    | 14.413     | 14.413     | 14.413     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044404   | 0.044404   | 0.044404   |   0.0 |  0.30
Output  | 5.8054e-05 | 5.8054e-05 | 5.8054e-05 |   0.0 |  0.00
Modify  | 0.16138    | 0.16138    | 0.16138    |   0.0 |  1.10
Other   |            | 0.02535    |            |       |  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:      343230.0 ave      343230 max      343230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343230
Ave neighs/atom = 171.61500
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 = 333.938325585424, Press = 2.96594423691375
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   -7871.0693   -7871.0693   -7958.6112   -7958.6112    338.79619    338.79619    23108.594    23108.594    2312.1724    2312.1724 
   22000   -7874.1669   -7874.1669   -7958.6392   -7958.6392    326.91662    326.91662    23188.494    23188.494   -4373.0232   -4373.0232 
Loop time of 14.3817 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.008 ns/day, 3.995 hours/ns, 69.533 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    | 14.16      | 14.16      | 14.16      |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043222   | 0.043222   | 0.043222   |   0.0 |  0.30
Output  | 5.3966e-05 | 5.3966e-05 | 5.3966e-05 |   0.0 |  0.00
Modify  | 0.15388    | 0.15388    | 0.15388    |   0.0 |  1.07
Other   |            | 0.0247     |            |       |  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:      343676.0 ave      343676 max      343676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343676
Ave neighs/atom = 171.83800
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 = 333.870694714054, Press = 0.213635311901075
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   -7874.1669   -7874.1669   -7958.6392   -7958.6392    326.91662    326.91662    23188.494    23188.494   -4373.0232   -4373.0232 
   23000   -7870.9604   -7870.9604   -7958.6885   -7958.6885    339.51677    339.51677    23174.032    23174.032   -3268.6174   -3268.6174 
Loop time of 14.3568 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.018 ns/day, 3.988 hours/ns, 69.654 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    | 14.134     | 14.134     | 14.134     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043499   | 0.043499   | 0.043499   |   0.0 |  0.30
Output  | 5.5413e-05 | 5.5413e-05 | 5.5413e-05 |   0.0 |  0.00
Modify  | 0.15469    | 0.15469    | 0.15469    |   0.0 |  1.08
Other   |            | 0.02461    |            |       |  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 = 333.632924707834, Press = 0.277269281857091
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   -7870.9604   -7870.9604   -7958.6885   -7958.6885    339.51677    339.51677    23174.032    23174.032   -3268.6174   -3268.6174 
   24000   -7872.8648   -7872.8648   -7958.7631   -7958.7631    332.43566    332.43566    23140.113    23140.113   -834.71291   -834.71291 
Loop time of 14.3074 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.039 ns/day, 3.974 hours/ns, 69.894 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    | 14.087     | 14.087     | 14.087     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04274    | 0.04274    | 0.04274    |   0.0 |  0.30
Output  | 8.5585e-05 | 8.5585e-05 | 8.5585e-05 |   0.0 |  0.00
Modify  | 0.15305    | 0.15305    | 0.15305    |   0.0 |  1.07
Other   |            | 0.02462    |            |       |  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:      343264.0 ave      343264 max      343264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343264
Ave neighs/atom = 171.63200
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 = 333.550737140853, Press = 2.49906755845864
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   -7872.8648   -7872.8648   -7958.7631   -7958.7631    332.43566    332.43566    23140.113    23140.113   -834.71291   -834.71291 
   25000   -7870.6064   -7870.6064   -7956.2016   -7956.2016    331.26218    331.26218    23193.394    23193.394   -4241.0934   -4241.0934 
Loop time of 14.2354 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.069 ns/day, 3.954 hours/ns, 70.247 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    | 14.017     | 14.017     | 14.017     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042624   | 0.042624   | 0.042624   |   0.0 |  0.30
Output  | 5.9663e-05 | 5.9663e-05 | 5.9663e-05 |   0.0 |  0.00
Modify  | 0.15159    | 0.15159    | 0.15159    |   0.0 |  1.06
Other   |            | 0.02425    |            |       |  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 = 333.654857929188, Press = 2.02877822006483
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   -7870.6064   -7870.6064   -7956.2016   -7956.2016    331.26218    331.26218    23193.394    23193.394   -4241.0934   -4241.0934 
   26000   -7868.0251   -7868.0251   -7954.7191   -7954.7191    335.51506    335.51506    23177.456    23177.456   -2307.6456   -2307.6456 
Loop time of 14.2164 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.077 ns/day, 3.949 hours/ns, 70.341 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14         | 14         | 14         |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042407   | 0.042407   | 0.042407   |   0.0 |  0.30
Output  | 5.6309e-05 | 5.6309e-05 | 5.6309e-05 |   0.0 |  0.00
Modify  | 0.15039    | 0.15039    | 0.15039    |   0.0 |  1.06
Other   |            | 0.02361    |            |       |  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 = 333.647444998181, Press = -2.37165486646381
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   -7868.0251   -7868.0251   -7954.7191   -7954.7191    335.51506    335.51506    23177.456    23177.456   -2307.6456   -2307.6456 
   27000   -7871.4568   -7871.4568   -7956.6949   -7956.6949    329.88017    329.88017    23120.545    23120.545    723.36192    723.36192 
Loop time of 14.2296 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.072 ns/day, 3.953 hours/ns, 70.276 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    | 14.012     | 14.012     | 14.012     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043392   | 0.043392   | 0.043392   |   0.0 |  0.30
Output  | 5.624e-05  | 5.624e-05  | 5.624e-05  |   0.0 |  0.00
Modify  | 0.15003    | 0.15003    | 0.15003    |   0.0 |  1.05
Other   |            | 0.02394    |            |       |  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:      343258.0 ave      343258 max      343258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343258
Ave neighs/atom = 171.62900
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 = 333.526028332038, Press = 1.39310145662199
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   -7871.4568   -7871.4568   -7956.6949   -7956.6949    329.88017    329.88017    23120.545    23120.545    723.36192    723.36192 
   28000   -7874.8349   -7874.8349     -7960.31     -7960.31    330.79738    330.79738    23116.622    23116.622    3129.1142    3129.1142 
Loop time of 14.1854 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.091 ns/day, 3.940 hours/ns, 70.495 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    | 13.969     | 13.969     | 13.969     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042096   | 0.042096   | 0.042096   |   0.0 |  0.30
Output  | 7.7369e-05 | 7.7369e-05 | 7.7369e-05 |   0.0 |  0.00
Modify  | 0.15051    | 0.15051    | 0.15051    |   0.0 |  1.06
Other   |            | 0.02384    |            |       |  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:      343704.0 ave      343704 max      343704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343704
Ave neighs/atom = 171.85200
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 = 333.470579526688, Press = 2.33935791240238
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   -7874.8349   -7874.8349     -7960.31     -7960.31    330.79738    330.79738    23116.622    23116.622    3129.1142    3129.1142 
   29000   -7871.8696   -7871.8696   -7959.7568   -7959.7568    340.13234    340.13234    23141.168    23141.168   -431.48535   -431.48535 
Loop time of 14.0933 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.131 ns/day, 3.915 hours/ns, 70.955 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    | 13.878     | 13.878     | 13.878     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042037   | 0.042037   | 0.042037   |   0.0 |  0.30
Output  | 5.6707e-05 | 5.6707e-05 | 5.6707e-05 |   0.0 |  0.00
Modify  | 0.14895    | 0.14895    | 0.14895    |   0.0 |  1.06
Other   |            | 0.02383    |            |       |  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:      343456.0 ave      343456 max      343456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343456
Ave neighs/atom = 171.72800
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 = 333.492936315847, Press = 2.44744558166971
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   -7871.8696   -7871.8696   -7959.7568   -7959.7568    340.13234    340.13234    23141.168    23141.168   -431.48535   -431.48535 
   30000   -7872.9194   -7872.9194   -7959.8627   -7959.8627    336.47958    336.47958    23114.397    23114.397     3052.885     3052.885 
Loop time of 14.258 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.060 ns/day, 3.961 hours/ns, 70.136 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    | 14.04      | 14.04      | 14.04      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042431   | 0.042431   | 0.042431   |   0.0 |  0.30
Output  | 0.00032529 | 0.00032529 | 0.00032529 |   0.0 |  0.00
Modify  | 0.15142    | 0.15142    | 0.15142    |   0.0 |  1.06
Other   |            | 0.02394    |            |       |  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:      343302.0 ave      343302 max      343302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343302
Ave neighs/atom = 171.65100
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 = 333.462510159076, Press = 1.71049353248275
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   -7872.9194   -7872.9194   -7959.8627   -7959.8627    336.47958    336.47958    23114.397    23114.397     3052.885     3052.885 
   31000   -7869.4706   -7869.4706   -7957.4088   -7957.4088    340.32992    340.32992    23129.798    23129.798     1195.769     1195.769 
Loop time of 14.5835 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.925 ns/day, 4.051 hours/ns, 68.571 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    | 14.358     | 14.358     | 14.358     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043834   | 0.043834   | 0.043834   |   0.0 |  0.30
Output  | 5.6547e-05 | 5.6547e-05 | 5.6547e-05 |   0.0 |  0.00
Modify  | 0.15702    | 0.15702    | 0.15702    |   0.0 |  1.08
Other   |            | 0.02481    |            |       |  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:      343532.0 ave      343532 max      343532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343532
Ave neighs/atom = 171.76600
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 = 333.43815894783, Press = -0.593923967112503
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   -7869.4706   -7869.4706   -7957.4088   -7957.4088    340.32992    340.32992    23129.798    23129.798     1195.769     1195.769 
   32000   -7870.1391   -7870.1391   -7955.6235   -7955.6235    330.83321    330.83321    23141.154    23141.154    286.58159    286.58159 
Loop time of 14.2866 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.048 ns/day, 3.969 hours/ns, 69.996 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    | 14.068     | 14.068     | 14.068     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042666   | 0.042666   | 0.042666   |   0.0 |  0.30
Output  | 6.7388e-05 | 6.7388e-05 | 6.7388e-05 |   0.0 |  0.00
Modify  | 0.15181    | 0.15181    | 0.15181    |   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:      343576.0 ave      343576 max      343576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343576
Ave neighs/atom = 171.78800
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 = 333.448679469713, Press = -2.82959211263641
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   -7870.1391   -7870.1391   -7955.6235   -7955.6235    330.83321    330.83321    23141.154    23141.154    286.58159    286.58159 
   33000   -7873.6848   -7873.6848    -7957.638    -7957.638    324.90785    324.90785    23162.006    23162.006   -1178.8894   -1178.8894 
Loop time of 14.2329 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.070 ns/day, 3.954 hours/ns, 70.260 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    | 14.016     | 14.016     | 14.016     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042636   | 0.042636   | 0.042636   |   0.0 |  0.30
Output  | 8.1508e-05 | 8.1508e-05 | 8.1508e-05 |   0.0 |  0.00
Modify  | 0.15097    | 0.15097    | 0.15097    |   0.0 |  1.06
Other   |            | 0.02363    |            |       |  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:      343596.0 ave      343596 max      343596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343596
Ave neighs/atom = 171.79800
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 = 333.402291756673, Press = 0.637707561884716
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   -7873.6848   -7873.6848    -7957.638    -7957.638    324.90785    324.90785    23162.006    23162.006   -1178.8894   -1178.8894 
   34000   -7871.4087   -7871.4087   -7958.1751   -7958.1751    335.79497    335.79497    23110.477    23110.477    3042.4703    3042.4703 
Loop time of 14.2553 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.061 ns/day, 3.960 hours/ns, 70.149 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    | 14.037     | 14.037     | 14.037     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042634   | 0.042634   | 0.042634   |   0.0 |  0.30
Output  | 5.6248e-05 | 5.6248e-05 | 5.6248e-05 |   0.0 |  0.00
Modify  | 0.15229    | 0.15229    | 0.15229    |   0.0 |  1.07
Other   |            | 0.0238     |            |       |  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:      343276.0 ave      343276 max      343276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343276
Ave neighs/atom = 171.63800
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 = 333.407997171222, Press = 1.45982534495251
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 
   34000   -7871.4087   -7871.4087   -7958.1751   -7958.1751    335.79497    335.79497    23110.477    23110.477    3042.4703    3042.4703 
   35000   -7872.1383   -7872.1383   -7958.1986   -7958.1986    333.06225    333.06225     23149.85     23149.85    354.85069    354.85069 
Loop time of 14.1614 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.101 ns/day, 3.934 hours/ns, 70.615 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    | 13.946     | 13.946     | 13.946     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042287   | 0.042287   | 0.042287   |   0.0 |  0.30
Output  | 6.4133e-05 | 6.4133e-05 | 6.4133e-05 |   0.0 |  0.00
Modify  | 0.14999    | 0.14999    | 0.14999    |   0.0 |  1.06
Other   |            | 0.02349    |            |       |  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:      343650.0 ave      343650 max      343650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343650
Ave neighs/atom = 171.82500
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 = 333.352959571585, Press = -0.967739980108042
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 
   35000   -7872.1383   -7872.1383   -7958.1986   -7958.1986    333.06225    333.06225     23149.85     23149.85    354.85069    354.85069 
   36000   -7869.5093   -7869.5093   -7956.1644   -7956.1644     335.3644     335.3644    23144.249    23144.249    981.95399    981.95399 
Loop time of 14.1473 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.107 ns/day, 3.930 hours/ns, 70.685 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    | 13.931     | 13.931     | 13.931     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042192   | 0.042192   | 0.042192   |   0.0 |  0.30
Output  | 5.6093e-05 | 5.6093e-05 | 5.6093e-05 |   0.0 |  0.00
Modify  | 0.15018    | 0.15018    | 0.15018    |   0.0 |  1.06
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:        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:      343374.0 ave      343374 max      343374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343374
Ave neighs/atom = 171.68700
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
23147.3426919624

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0