# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -7972.7055   -7972.7055    -8043.285    -8043.285       273.15       273.15    22994.555    22994.555    3278.5784    3278.5784 
    1000   -7905.2075   -7905.2075   -7973.1929   -7973.1929    263.11086    263.11086    23118.202    23118.202    14.482546    14.482546 
Loop time of 13.907 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.213 ns/day, 3.863 hours/ns, 71.906 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.687     | 13.687     | 13.687     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043782   | 0.043782   | 0.043782   |   0.0 |  0.31
Output  | 0.00030877 | 0.00030877 | 0.00030877 |   0.0 |  0.00
Modify  | 0.14983    | 0.14983    | 0.14983    |   0.0 |  1.08
Other   |            | 0.02598    |            |       |  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:      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   -7905.2075   -7905.2075   -7973.1929   -7973.1929    263.11086    263.11086    23118.202    23118.202    14.482546    14.482546 
    2000   -7902.4021   -7902.4021   -7970.9298   -7970.9298    265.20905    265.20905    23161.107    23161.107   -3378.5965   -3378.5965 
Loop time of 14.1243 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.117 ns/day, 3.923 hours/ns, 70.800 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    | 13.91      | 13.91      | 13.91      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042925   | 0.042925   | 0.042925   |   0.0 |  0.30
Output  | 0.00012421 | 0.00012421 | 0.00012421 |   0.0 |  0.00
Modify  | 0.1464     | 0.1464     | 0.1464     |   0.0 |  1.04
Other   |            | 0.02447    |            |       |  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:      343364.0 ave      343364 max      343364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343364
Ave neighs/atom = 171.68200
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   -7902.4021   -7902.4021   -7970.9298   -7970.9298    265.20905    265.20905    23161.107    23161.107   -3378.5965   -3378.5965 
    3000   -7905.3955   -7905.3955   -7974.5733   -7974.5733    267.72523    267.72523     23108.24     23108.24    1173.7211    1173.7211 
Loop time of 14.1595 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.102 ns/day, 3.933 hours/ns, 70.624 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 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042924   | 0.042924   | 0.042924   |   0.0 |  0.30
Output  | 0.00012357 | 0.00012357 | 0.00012357 |   0.0 |  0.00
Modify  | 0.14613    | 0.14613    | 0.14613    |   0.0 |  1.03
Other   |            | 0.02388    |            |       |  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:      342904.0 ave      342904 max      342904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342904
Ave neighs/atom = 171.45200
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   -7905.3955   -7905.3955   -7974.5733   -7974.5733    267.72523    267.72523     23108.24     23108.24    1173.7211    1173.7211 
    4000   -7901.1371   -7901.1371   -7974.6589   -7974.6589    284.53711    284.53711     23101.62     23101.62    1989.8037    1989.8037 
Loop time of 14.1315 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.114 ns/day, 3.925 hours/ns, 70.764 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    | 13.921     | 13.921     | 13.921     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042647   | 0.042647   | 0.042647   |   0.0 |  0.30
Output  | 9.1007e-05 | 9.1007e-05 | 9.1007e-05 |   0.0 |  0.00
Modify  | 0.14474    | 0.14474    | 0.14474    |   0.0 |  1.02
Other   |            | 0.0235     |            |       |  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:      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"
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   -7901.1371   -7901.1371   -7974.6589   -7974.6589    284.53711    284.53711     23101.62     23101.62    1989.8037    1989.8037 
    5000   -7905.3274   -7905.3274     -7975.96     -7975.96    273.35525    273.35525    23134.904    23134.904   -1282.8092   -1282.8092 
Loop time of 14.1088 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.124 ns/day, 3.919 hours/ns, 70.878 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    | 13.897     | 13.897     | 13.897     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042316   | 0.042316   | 0.042316   |   0.0 |  0.30
Output  | 8.7897e-05 | 8.7897e-05 | 8.7897e-05 |   0.0 |  0.00
Modify  | 0.14547    | 0.14547    | 0.14547    |   0.0 |  1.03
Other   |            | 0.0235     |            |       |  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:      343190.0 ave      343190 max      343190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343190
Ave neighs/atom = 171.59500
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 = 270.306194241717, Press = -377.040081664469
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   -7905.3274   -7905.3274     -7975.96     -7975.96    273.35525    273.35525    23134.904    23134.904   -1282.8092   -1282.8092 
    6000   -7902.0197   -7902.0197   -7974.3756   -7974.3756    280.02501    280.02501    23108.903    23108.903    274.95334    274.95334 
Loop time of 14.3509 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.021 ns/day, 3.986 hours/ns, 69.682 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    | 14.127     | 14.127     | 14.127     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043155   | 0.043155   | 0.043155   |   0.0 |  0.30
Output  | 6.6603e-05 | 6.6603e-05 | 6.6603e-05 |   0.0 |  0.00
Modify  | 0.15622    | 0.15622    | 0.15622    |   0.0 |  1.09
Other   |            | 0.02482    |            |       |  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:      342938.0 ave      342938 max      342938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342938
Ave neighs/atom = 171.46900
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 = 271.657422389041, Press = 19.4311081743111
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   -7902.0197   -7902.0197   -7974.3756   -7974.3756    280.02501    280.02501    23108.903    23108.903    274.95334    274.95334 
    7000   -7906.1619   -7906.1619   -7975.9984   -7975.9984    270.27436    270.27436    23129.038    23129.038   -449.54135   -449.54135 
Loop time of 14.1373 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.111 ns/day, 3.927 hours/ns, 70.735 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    | 13.922     | 13.922     | 13.922     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042135   | 0.042135   | 0.042135   |   0.0 |  0.30
Output  | 6.5651e-05 | 6.5651e-05 | 6.5651e-05 |   0.0 |  0.00
Modify  | 0.14977    | 0.14977    | 0.14977    |   0.0 |  1.06
Other   |            | 0.02312    |            |       |  0.16

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:      343002.0 ave      343002 max      343002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343002
Ave neighs/atom = 171.50100
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 = 271.951469476839, Press = 28.5464291322932
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   -7906.1619   -7906.1619   -7975.9984   -7975.9984    270.27436    270.27436    23129.038    23129.038   -449.54135   -449.54135 
    8000   -7902.6082   -7902.6082   -7975.7213   -7975.7213     282.9551     282.9551    23098.307    23098.307    2433.5785    2433.5785 
Loop time of 14.1372 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.112 ns/day, 3.927 hours/ns, 70.735 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    | 13.919     | 13.919     | 13.919     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042472   | 0.042472   | 0.042472   |   0.0 |  0.30
Output  | 0.00011491 | 0.00011491 | 0.00011491 |   0.0 |  0.00
Modify  | 0.15149    | 0.15149    | 0.15149    |   0.0 |  1.07
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:      342968.0 ave      342968 max      342968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342968
Ave neighs/atom = 171.48400
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 = 272.705905286533, Press = 3.55735960438812
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   -7902.6082   -7902.6082   -7975.7213   -7975.7213     282.9551     282.9551    23098.307    23098.307    2433.5785    2433.5785 
    9000   -7901.0522   -7901.0522   -7974.1414   -7974.1414    282.86295    282.86295    23107.106    23107.106    380.97889    380.97889 
Loop time of 14.1165 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.121 ns/day, 3.921 hours/ns, 70.839 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    | 13.901     | 13.901     | 13.901     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042054   | 0.042054   | 0.042054   |   0.0 |  0.30
Output  | 7.1698e-05 | 7.1698e-05 | 7.1698e-05 |   0.0 |  0.00
Modify  | 0.15044    | 0.15044    | 0.15044    |   0.0 |  1.07
Other   |            | 0.02334    |            |       |  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 = 272.979835048561, Press = 9.71980134894732
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   -7901.0522   -7901.0522   -7974.1414   -7974.1414    282.86295    282.86295    23107.106    23107.106    380.97889    380.97889 
   10000   -7906.3825   -7906.3825   -7975.1829   -7975.1829    266.26444    266.26444    23071.719    23071.719    3491.0982    3491.0982 
Loop time of 14.1272 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.116 ns/day, 3.924 hours/ns, 70.785 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    | 13.912     | 13.912     | 13.912     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042385   | 0.042385   | 0.042385   |   0.0 |  0.30
Output  | 6.4774e-05 | 6.4774e-05 | 6.4774e-05 |   0.0 |  0.00
Modify  | 0.14967    | 0.14967    | 0.14967    |   0.0 |  1.06
Other   |            | 0.02306    |            |       |  0.16

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:      343150.0 ave      343150 max      343150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343150
Ave neighs/atom = 171.57500
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 = 273.131139043337, Press = 11.7053410060899
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   -7906.3825   -7906.3825   -7975.1829   -7975.1829    266.26444    266.26444    23071.719    23071.719    3491.0982    3491.0982 
   11000   -7902.9918   -7902.9918   -7974.6113   -7974.6113    277.17488    277.17488    23124.901    23124.901    73.291127    73.291127 
Loop time of 14.1465 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.108 ns/day, 3.930 hours/ns, 70.689 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    | 13.93      | 13.93      | 13.93      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042156   | 0.042156   | 0.042156   |   0.0 |  0.30
Output  | 6.3327e-05 | 6.3327e-05 | 6.3327e-05 |   0.0 |  0.00
Modify  | 0.15086    | 0.15086    | 0.15086    |   0.0 |  1.07
Other   |            | 0.0235     |            |       |  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:      343588.0 ave      343588 max      343588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343588
Ave neighs/atom = 171.79400
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 = 272.970614904505, Press = -3.30364883350104
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   -7902.9918   -7902.9918   -7974.6113   -7974.6113    277.17488    277.17488    23124.901    23124.901    73.291127    73.291127 
   12000   -7905.8494   -7905.8494   -7974.6454   -7974.6454    266.24759    266.24759    23145.967    23145.967   -1912.6731   -1912.6731 
Loop time of 14.1281 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.115 ns/day, 3.924 hours/ns, 70.781 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    | 13.911     | 13.911     | 13.911     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042304   | 0.042304   | 0.042304   |   0.0 |  0.30
Output  | 9.3094e-05 | 9.3094e-05 | 9.3094e-05 |   0.0 |  0.00
Modify  | 0.15095    | 0.15095    | 0.15095    |   0.0 |  1.07
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:      343058.0 ave      343058 max      343058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343058
Ave neighs/atom = 171.52900
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 = 272.67108703709, Press = 3.80514180568438
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   -7905.8494   -7905.8494   -7974.6454   -7974.6454    266.24759    266.24759    23145.967    23145.967   -1912.6731   -1912.6731 
   13000   -7904.1451   -7904.1451   -7976.0736   -7976.0736     278.3708     278.3708    23125.645    23125.645    -357.4459    -357.4459 
Loop time of 14.0524 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.148 ns/day, 3.903 hours/ns, 71.162 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    | 13.837     | 13.837     | 13.837     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042392   | 0.042392   | 0.042392   |   0.0 |  0.30
Output  | 6.3898e-05 | 6.3898e-05 | 6.3898e-05 |   0.0 |  0.00
Modify  | 0.14995    | 0.14995    | 0.14995    |   0.0 |  1.07
Other   |            | 0.02319    |            |       |  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:      342806.0 ave      342806 max      342806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342806
Ave neighs/atom = 171.40300
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 = 272.634842434761, Press = 7.43433340461841
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   -7904.1451   -7904.1451   -7976.0736   -7976.0736     278.3708     278.3708    23125.645    23125.645    -357.4459    -357.4459 
   14000   -7903.7368   -7903.7368   -7974.2864   -7974.2864    273.03415    273.03415    23092.199    23092.199    2807.5144    2807.5144 
Loop time of 14.2018 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.084 ns/day, 3.945 hours/ns, 70.413 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    | 13.981     | 13.981     | 13.981     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042632   | 0.042632   | 0.042632   |   0.0 |  0.30
Output  | 7.3118e-05 | 7.3118e-05 | 7.3118e-05 |   0.0 |  0.00
Modify  | 0.1531     | 0.1531     | 0.1531     |   0.0 |  1.08
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:      342774.0 ave      342774 max      342774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342774
Ave neighs/atom = 171.38700
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 = 272.436350587977, Press = 4.56345448057097
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   -7903.7368   -7903.7368   -7974.2864   -7974.2864    273.03415    273.03415    23092.199    23092.199    2807.5144    2807.5144 
   15000   -7901.5335   -7901.5335   -7972.2432   -7972.2432    273.65396    273.65396    23133.448    23133.448    -1552.586    -1552.586 
Loop time of 14.1378 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.111 ns/day, 3.927 hours/ns, 70.732 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    | 13.922     | 13.922     | 13.922     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042216   | 0.042216   | 0.042216   |   0.0 |  0.30
Output  | 6.4567e-05 | 6.4567e-05 | 6.4567e-05 |   0.0 |  0.00
Modify  | 0.15053    | 0.15053    | 0.15053    |   0.0 |  1.06
Other   |            | 0.02341    |            |       |  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:      343186.0 ave      343186 max      343186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343186
Ave neighs/atom = 171.59300
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 = 272.643064969481, Press = -1.93575380616869
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   -7901.5335   -7901.5335   -7972.2432   -7972.2432    273.65396    273.65396    23133.448    23133.448    -1552.586    -1552.586 
   16000   -7904.5709   -7904.5709   -7974.1151   -7974.1151    269.14327    269.14327    23120.825    23120.825   -360.02375   -360.02375 
Loop time of 14.1079 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.124 ns/day, 3.919 hours/ns, 70.883 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    | 13.893     | 13.893     | 13.893     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042053   | 0.042053   | 0.042053   |   0.0 |  0.30
Output  | 6.5697e-05 | 6.5697e-05 | 6.5697e-05 |   0.0 |  0.00
Modify  | 0.14953    | 0.14953    | 0.14953    |   0.0 |  1.06
Other   |            | 0.02297    |            |       |  0.16

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:      343054.0 ave      343054 max      343054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343054
Ave neighs/atom = 171.52700
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 = 272.802499635264, Press = 1.71832082117901
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   -7904.5709   -7904.5709   -7974.1151   -7974.1151    269.14327    269.14327    23120.825    23120.825   -360.02375   -360.02375 
   17000   -7902.9266   -7902.9266   -7973.5908   -7973.5908     273.4781     273.4781        23098        23098    1272.5207    1272.5207 
Loop time of 14.0887 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.133 ns/day, 3.914 hours/ns, 70.979 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    | 13.875     | 13.875     | 13.875     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042083   | 0.042083   | 0.042083   |   0.0 |  0.30
Output  | 6.6609e-05 | 6.6609e-05 | 6.6609e-05 |   0.0 |  0.00
Modify  | 0.14852    | 0.14852    | 0.14852    |   0.0 |  1.05
Other   |            | 0.02271    |            |       |  0.16

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:      343122.0 ave      343122 max      343122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343122
Ave neighs/atom = 171.56100
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 = 272.705105028554, Press = -2.40862351772169
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   -7902.9266   -7902.9266   -7973.5908   -7973.5908     273.4781     273.4781        23098        23098    1272.5207    1272.5207 
   18000   -7907.6703   -7907.6703    -7977.045    -7977.045    268.48721    268.48721    23089.472    23089.472     2478.739     2478.739 
Loop time of 14.1265 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.116 ns/day, 3.924 hours/ns, 70.789 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    | 13.91      | 13.91      | 13.91      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04223    | 0.04223    | 0.04223    |   0.0 |  0.30
Output  | 6.6447e-05 | 6.6447e-05 | 6.6447e-05 |   0.0 |  0.00
Modify  | 0.15063    | 0.15063    | 0.15063    |   0.0 |  1.07
Other   |            | 0.02366    |            |       |  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:      343318.0 ave      343318 max      343318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343318
Ave neighs/atom = 171.65900
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 = 272.604654110778, Press = 4.93133945154
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   -7907.6703   -7907.6703    -7977.045    -7977.045    268.48721    268.48721    23089.472    23089.472     2478.739     2478.739 
   19000   -7903.1809   -7903.1809   -7973.6593   -7973.6593    272.75859    272.75859    23111.078    23111.078    1040.4322    1040.4322 
Loop time of 14.1336 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.113 ns/day, 3.926 hours/ns, 70.753 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    | 0.042123   | 0.042123   | 0.042123   |   0.0 |  0.30
Output  | 6.6244e-05 | 6.6244e-05 | 6.6244e-05 |   0.0 |  0.00
Modify  | 0.15093    | 0.15093    | 0.15093    |   0.0 |  1.07
Other   |            | 0.02359    |            |       |  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:      343212.0 ave      343212 max      343212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343212
Ave neighs/atom = 171.60600
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 = 272.603742560319, Press = -3.43726754444006
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   -7903.1809   -7903.1809   -7973.6593   -7973.6593    272.75859    272.75859    23111.078    23111.078    1040.4322    1040.4322 
   20000   -7904.4533   -7904.4533     -7974.75     -7974.75    272.05557    272.05557    23153.113    23153.113    -2387.821    -2387.821 
Loop time of 14.1439 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.109 ns/day, 3.929 hours/ns, 70.702 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    | 13.926     | 13.926     | 13.926     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042682   | 0.042682   | 0.042682   |   0.0 |  0.30
Output  | 8.8274e-05 | 8.8274e-05 | 8.8274e-05 |   0.0 |  0.00
Modify  | 0.15159    | 0.15159    | 0.15159    |   0.0 |  1.07
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:      343238.0 ave      343238 max      343238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343238
Ave neighs/atom = 171.61900
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 = 272.756098933634, Press = 4.92460591596114
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   -7904.4533   -7904.4533     -7974.75     -7974.75    272.05557    272.05557    23153.113    23153.113    -2387.821    -2387.821 
   21000   -7900.8983   -7900.8983   -7972.8866   -7972.8866    278.60216    278.60216    23100.436    23100.436    887.66165    887.66165 
Loop time of 14.1305 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.114 ns/day, 3.925 hours/ns, 70.769 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    | 13.912     | 13.912     | 13.912     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042454   | 0.042454   | 0.042454   |   0.0 |  0.30
Output  | 6.5408e-05 | 6.5408e-05 | 6.5408e-05 |   0.0 |  0.00
Modify  | 0.15213    | 0.15213    | 0.15213    |   0.0 |  1.08
Other   |            | 0.02393    |            |       |  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:      342642.0 ave      342642 max      342642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342642
Ave neighs/atom = 171.32100
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 = 272.881106805819, Press = -0.791220380424676
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   -7900.8983   -7900.8983   -7972.8866   -7972.8866    278.60216    278.60216    23100.436    23100.436    887.66165    887.66165 
   22000   -7905.9795   -7905.9795   -7975.4877   -7975.4877    269.00411    269.00411    23116.622    23116.622    746.72338    746.72338 
Loop time of 14.0917 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.131 ns/day, 3.914 hours/ns, 70.964 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    | 13.877     | 13.877     | 13.877     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042102   | 0.042102   | 0.042102   |   0.0 |  0.30
Output  | 6.7098e-05 | 6.7098e-05 | 6.7098e-05 |   0.0 |  0.00
Modify  | 0.14967    | 0.14967    | 0.14967    |   0.0 |  1.06
Other   |            | 0.02322    |            |       |  0.16

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:      343162.0 ave      343162 max      343162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343162
Ave neighs/atom = 171.58100
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 = 272.966924937893, Press = 0.585780422033467
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   -7905.9795   -7905.9795   -7975.4877   -7975.4877    269.00411    269.00411    23116.622    23116.622    746.72338    746.72338 
   23000   -7903.2752   -7903.2752     -7973.98     -7973.98    273.63488    273.63488    23148.113    23148.113   -2227.6787   -2227.6787 
Loop time of 14.1163 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.121 ns/day, 3.921 hours/ns, 70.840 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    | 13.899     | 13.899     | 13.899     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042248   | 0.042248   | 0.042248   |   0.0 |  0.30
Output  | 6.5945e-05 | 6.5945e-05 | 6.5945e-05 |   0.0 |  0.00
Modify  | 0.15131    | 0.15131    | 0.15131    |   0.0 |  1.07
Other   |            | 0.02398    |            |       |  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:      343136.0 ave      343136 max      343136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343136
Ave neighs/atom = 171.56800
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 = 273.053452102979, Press = 1.95402284955496
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   -7903.2752   -7903.2752     -7973.98     -7973.98    273.63488    273.63488    23148.113    23148.113   -2227.6787   -2227.6787 
   24000   -7906.1033   -7906.1033   -7974.6191   -7974.6191    265.16311    265.16311    23137.913    23137.913   -868.24624   -868.24624 
Loop time of 14.0929 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.131 ns/day, 3.915 hours/ns, 70.958 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    | 13.876     | 13.876     | 13.876     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042232   | 0.042232   | 0.042232   |   0.0 |  0.30
Output  | 6.6537e-05 | 6.6537e-05 | 6.6537e-05 |   0.0 |  0.00
Modify  | 0.15105    | 0.15105    | 0.15105    |   0.0 |  1.07
Other   |            | 0.02372    |            |       |  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:      342866.0 ave      342866 max      342866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342866
Ave neighs/atom = 171.43300
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 = 273.04436289843, Press = -1.0601783358225
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   -7906.1033   -7906.1033   -7974.6191   -7974.6191    265.16311    265.16311    23137.913    23137.913   -868.24624   -868.24624 
   25000   -7903.4517   -7903.4517   -7974.3805   -7974.3805    274.50174    274.50174     23122.75     23122.75    619.53249    619.53249 
Loop time of 14.0585 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.146 ns/day, 3.905 hours/ns, 71.131 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    | 13.843     | 13.843     | 13.843     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042011   | 0.042011   | 0.042011   |   0.0 |  0.30
Output  | 6.488e-05  | 6.488e-05  | 6.488e-05  |   0.0 |  0.00
Modify  | 0.15013    | 0.15013    | 0.15013    |   0.0 |  1.07
Other   |            | 0.02321    |            |       |  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:      342882.0 ave      342882 max      342882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342882
Ave neighs/atom = 171.44100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23120.1786476774

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0