# 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 3.303000025451184*${_u_distance}
variable latticeconst_converted equal 3.303000025451184*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30300002545118
Lattice spacing in x,y,z = 3.3030000 3.3030000 3.3030000
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 (33.030000 33.030000 33.030000)
  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 (33.030000 33.030000 33.030000)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36035.0999600026    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*1*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36035.0999600026*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36035.0999600026 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_112077942578_001#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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16093.917   -16093.917       -16180       -16180       333.15       333.15      36035.1      36035.1    2551.5546    2551.5546 
    1000   -16010.471   -16010.471   -16100.744   -16100.744    349.36763    349.36763    36427.061    36427.061   -5239.8402   -5239.8402 
Loop time of 157.416 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.549 ns/day, 43.727 hours/ns, 6.353 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    | 156.9      | 156.9      | 156.9      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097243   | 0.097243   | 0.097243   |   0.0 |  0.06
Output  | 0.00019234 | 0.00019234 | 0.00019234 |   0.0 |  0.00
Modify  | 0.35467    | 0.35467    | 0.35467    |   0.0 |  0.23
Other   |            | 0.06081    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16010.471   -16010.471   -16100.744   -16100.744    349.36763    349.36763    36427.061    36427.061   -5239.8402   -5239.8402 
    2000   -16009.026   -16009.026   -16095.209   -16095.209    333.53821    333.53821    36323.749    36323.749    977.75413    977.75413 
Loop time of 147.022 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.588 ns/day, 40.840 hours/ns, 6.802 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    | 146.53     | 146.53     | 146.53     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097718   | 0.097718   | 0.097718   |   0.0 |  0.07
Output  | 0.00022495 | 0.00022495 | 0.00022495 |   0.0 |  0.00
Modify  | 0.33182    | 0.33182    | 0.33182    |   0.0 |  0.23
Other   |            | 0.05996    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4233.00 ave        4233 max        4233 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:      262210.0 ave      262210 max      262210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262210
Ave neighs/atom = 131.10500
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16009.026   -16009.026   -16095.209   -16095.209    333.53821    333.53821    36323.749    36323.749    977.75413    977.75413 
    3000   -16013.096   -16013.096   -16094.565   -16094.565    315.29518    315.29518    36339.293    36339.293    6.2727467    6.2727467 
Loop time of 146.886 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.588 ns/day, 40.802 hours/ns, 6.808 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    | 146.4      | 146.4      | 146.4      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098808   | 0.098808   | 0.098808   |   0.0 |  0.07
Output  | 0.00018346 | 0.00018346 | 0.00018346 |   0.0 |  0.00
Modify  | 0.33209    | 0.33209    | 0.33209    |   0.0 |  0.23
Other   |            | 0.06       |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4280.00 ave        4280 max        4280 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:      262644.0 ave      262644 max      262644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262644
Ave neighs/atom = 131.32200
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16013.096   -16013.096   -16094.565   -16094.565    315.29518    315.29518    36339.293    36339.293    6.2727467    6.2727467 
    4000   -16010.814   -16010.814   -16096.211   -16096.211    330.49547    330.49547    36292.952    36292.952    2410.7443    2410.7443 
Loop time of 146.924 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.588 ns/day, 40.812 hours/ns, 6.806 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    | 146.43     | 146.43     | 146.43     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098668   | 0.098668   | 0.098668   |   0.0 |  0.07
Output  | 0.00019015 | 0.00019015 | 0.00019015 |   0.0 |  0.00
Modify  | 0.3316     | 0.3316     | 0.3316     |   0.0 |  0.23
Other   |            | 0.05964    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4281.00 ave        4281 max        4281 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:      262336.0 ave      262336 max      262336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262336
Ave neighs/atom = 131.16800
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16010.814   -16010.814   -16096.211   -16096.211    330.49547    330.49547    36292.952    36292.952    2410.7443    2410.7443 
    5000   -16010.453   -16010.453    -16097.19    -16097.19    335.67787    335.67787    36371.283    36371.283    -1770.699    -1770.699 
Loop time of 147.209 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.587 ns/day, 40.891 hours/ns, 6.793 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    | 146.71     | 146.71     | 146.71     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10032    | 0.10032    | 0.10032    |   0.0 |  0.07
Output  | 0.00015621 | 0.00015621 | 0.00015621 |   0.0 |  0.00
Modify  | 0.33522    | 0.33522    | 0.33522    |   0.0 |  0.23
Other   |            | 0.05932    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4322.00 ave        4322 max        4322 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:      262978.0 ave      262978 max      262978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262978
Ave neighs/atom = 131.48900
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 = 335.934678275676, Press = 91.7707399158192
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16010.453   -16010.453    -16097.19    -16097.19    335.67787    335.67787    36371.283    36371.283    -1770.699    -1770.699 
    6000    -16008.72    -16008.72   -16097.099   -16097.099    342.03571    342.03571    36296.931    36296.931    2100.0438    2100.0438 
Loop time of 147.238 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.587 ns/day, 40.899 hours/ns, 6.792 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    | 146.73     | 146.73     | 146.73     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099913   | 0.099913   | 0.099913   |   0.0 |  0.07
Output  | 0.00015746 | 0.00015746 | 0.00015746 |   0.0 |  0.00
Modify  | 0.3499     | 0.3499     | 0.3499     |   0.0 |  0.24
Other   |            | 0.0592     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4275.00 ave        4275 max        4275 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:      262524.0 ave      262524 max      262524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262524
Ave neighs/atom = 131.26200
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 = 332.367996631835, Press = 37.5642382418611
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -16008.72    -16008.72   -16097.099   -16097.099    342.03571    342.03571    36296.931    36296.931    2100.0438    2100.0438 
    7000   -16011.254   -16011.254   -16096.488   -16096.488     329.8656     329.8656    36369.534    36369.534    -1532.065    -1532.065 
Loop time of 147.544 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.984 hours/ns, 6.778 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    | 147.04     | 147.04     | 147.04     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098739   | 0.098739   | 0.098739   |   0.0 |  0.07
Output  | 0.00015538 | 0.00015538 | 0.00015538 |   0.0 |  0.00
Modify  | 0.34821    | 0.34821    | 0.34821    |   0.0 |  0.24
Other   |            | 0.05956    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4277.00 ave        4277 max        4277 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:      263204.0 ave      263204 max      263204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263204
Ave neighs/atom = 131.60200
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 = 333.182277905666, Press = -5.38349204008898
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16011.254   -16011.254   -16096.488   -16096.488     329.8656     329.8656    36369.534    36369.534    -1532.065    -1532.065 
    8000   -16010.765   -16010.765   -16097.115   -16097.115     334.1847     334.1847    36343.964    36343.964   -389.58539   -389.58539 
Loop time of 147.83 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.064 hours/ns, 6.765 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    | 147.32     | 147.32     | 147.32     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098379   | 0.098379   | 0.098379   |   0.0 |  0.07
Output  | 0.00021716 | 0.00021716 | 0.00021716 |   0.0 |  0.00
Modify  | 0.35065    | 0.35065    | 0.35065    |   0.0 |  0.24
Other   |            | 0.05932    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4254.00 ave        4254 max        4254 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:      262286.0 ave      262286 max      262286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262286
Ave neighs/atom = 131.14300
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 = 333.498727786289, Press = 8.49143775087193
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16010.765   -16010.765   -16097.115   -16097.115     334.1847     334.1847    36343.964    36343.964   -389.58539   -389.58539 
    9000   -16011.266   -16011.266   -16096.961   -16096.961      331.648      331.648    36339.438    36339.438   -97.361458   -97.361458 
Loop time of 149.934 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.648 hours/ns, 6.670 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    | 149.41     | 149.41     | 149.41     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1017     | 0.1017     | 0.1017     |   0.0 |  0.07
Output  | 0.00018879 | 0.00018879 | 0.00018879 |   0.0 |  0.00
Modify  | 0.35814    | 0.35814    | 0.35814    |   0.0 |  0.24
Other   |            | 0.06007    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4308.00 ave        4308 max        4308 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:      262554.0 ave      262554 max      262554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262554
Ave neighs/atom = 131.27700
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 = 333.187314466704, Press = 11.2224333064957
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16011.266   -16011.266   -16096.961   -16096.961      331.648      331.648    36339.438    36339.438   -97.361458   -97.361458 
   10000   -16014.851   -16014.851   -16098.864   -16098.864    325.14033    325.14033    36324.193    36324.193    118.27569    118.27569 
Loop time of 147.548 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.986 hours/ns, 6.777 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.04     | 147.04     | 147.04     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098333   | 0.098333   | 0.098333   |   0.0 |  0.07
Output  | 0.00015678 | 0.00015678 | 0.00015678 |   0.0 |  0.00
Modify  | 0.35078    | 0.35078    | 0.35078    |   0.0 |  0.24
Other   |            | 0.05924    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4269.00 ave        4269 max        4269 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:      262642.0 ave      262642 max      262642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262642
Ave neighs/atom = 131.32100
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 = 332.592454755143, Press = 0.646580509735084
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16014.851   -16014.851   -16098.864   -16098.864    325.14033    325.14033    36324.193    36324.193    118.27569    118.27569 
   11000   -16008.633   -16008.633   -16096.453   -16096.453    339.87245    339.87245    36353.785    36353.785   -740.05171   -740.05171 
Loop time of 147.617 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.005 hours/ns, 6.774 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    | 147.11     | 147.11     | 147.11     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098373   | 0.098373   | 0.098373   |   0.0 |  0.07
Output  | 0.00015581 | 0.00015581 | 0.00015581 |   0.0 |  0.00
Modify  | 0.3529     | 0.3529     | 0.3529     |   0.0 |  0.24
Other   |            | 0.05947    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4261.00 ave        4261 max        4261 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:      262926.0 ave      262926 max      262926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262926
Ave neighs/atom = 131.46300
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 = 332.585225910166, Press = -1.00263934435237
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16008.633   -16008.633   -16096.453   -16096.453    339.87245    339.87245    36353.785    36353.785   -740.05171   -740.05171 
   12000   -16010.525   -16010.525   -16097.921   -16097.921    338.22885    338.22885    36322.301    36322.301    493.12944    493.12944 
Loop time of 147.446 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.957 hours/ns, 6.782 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.93     | 146.93     | 146.93     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10019    | 0.10019    | 0.10019    |   0.0 |  0.07
Output  | 0.00015546 | 0.00015546 | 0.00015546 |   0.0 |  0.00
Modify  | 0.35343    | 0.35343    | 0.35343    |   0.0 |  0.24
Other   |            | 0.05918    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4265.00 ave        4265 max        4265 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:      262576.0 ave      262576 max      262576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262576
Ave neighs/atom = 131.28800
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 = 332.698098283104, Press = 3.18843371547255
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16010.525   -16010.525   -16097.921   -16097.921    338.22885    338.22885    36322.301    36322.301    493.12944    493.12944 
   13000   -16009.833   -16009.833   -16095.133   -16095.133    330.12062    330.12062    36396.482    36396.482   -2815.3637   -2815.3637 
Loop time of 147.237 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.587 ns/day, 40.899 hours/ns, 6.792 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    | 146.73     | 146.73     | 146.73     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099251   | 0.099251   | 0.099251   |   0.0 |  0.07
Output  | 0.00015579 | 0.00015579 | 0.00015579 |   0.0 |  0.00
Modify  | 0.35176    | 0.35176    | 0.35176    |   0.0 |  0.24
Other   |            | 0.05904    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4282.00 ave        4282 max        4282 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:      263044.0 ave      263044 max      263044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263044
Ave neighs/atom = 131.52200
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 = 332.844256405785, Press = 5.1328017565068
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16009.833   -16009.833   -16095.133   -16095.133    330.12062    330.12062    36396.482    36396.482   -2815.3637   -2815.3637 
   14000   -16012.495   -16012.495   -16098.398   -16098.398    332.45503    332.45503    36290.298    36290.298    2201.2856    2201.2856 
Loop time of 147.767 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.046 hours/ns, 6.767 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    | 147.25     | 147.25     | 147.25     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10004    | 0.10004    | 0.10004    |   0.0 |  0.07
Output  | 0.00015516 | 0.00015516 | 0.00015516 |   0.0 |  0.00
Modify  | 0.35373    | 0.35373    | 0.35373    |   0.0 |  0.24
Other   |            | 0.05925    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4267.00 ave        4267 max        4267 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:      262176.0 ave      262176 max      262176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262176
Ave neighs/atom = 131.08800
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 = 333.036759116276, Press = -1.79740612377105
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16012.495   -16012.495   -16098.398   -16098.398    332.45503    332.45503    36290.298    36290.298    2201.2856    2201.2856 
   15000   -16009.819   -16009.819   -16096.228   -16096.228    334.41009    334.41009    36352.287    36352.287   -617.99274   -617.99274 
Loop time of 147.758 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.044 hours/ns, 6.768 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    | 147.25     | 147.25     | 147.25     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10009    | 0.10009    | 0.10009    |   0.0 |  0.07
Output  | 0.00015647 | 0.00015647 | 0.00015647 |   0.0 |  0.00
Modify  | 0.35329    | 0.35329    | 0.35329    |   0.0 |  0.24
Other   |            | 0.05908    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4316.00 ave        4316 max        4316 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:      263198.0 ave      263198 max      263198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263198
Ave neighs/atom = 131.59900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.319131456531, Press = 4.10721184835663
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16009.819   -16009.819   -16096.228   -16096.228    334.41009    334.41009    36352.287    36352.287   -617.99274   -617.99274 
   16000   -16011.206   -16011.206   -16096.484   -16096.484     330.0352     330.0352    36268.494    36268.494    3704.3122    3704.3122 
Loop time of 147.586 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 40.996 hours/ns, 6.776 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.07     | 147.07     | 147.07     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099568   | 0.099568   | 0.099568   |   0.0 |  0.07
Output  | 0.00015775 | 0.00015775 | 0.00015775 |   0.0 |  0.00
Modify  | 0.35405    | 0.35405    | 0.35405    |   0.0 |  0.24
Other   |            | 0.05853    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4270.00 ave        4270 max        4270 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:      262446.0 ave      262446 max      262446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262446
Ave neighs/atom = 131.22300
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 = 332.943620826158, Press = 1.11575705723913
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16011.206   -16011.206   -16096.484   -16096.484     330.0352     330.0352    36268.494    36268.494    3704.3122    3704.3122 
   17000   -16012.267   -16012.267   -16095.916   -16095.916    323.73317    323.73317    36367.041    36367.041   -1390.2589   -1390.2589 
Loop time of 147.876 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.077 hours/ns, 6.762 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    | 147.36     | 147.36     | 147.36     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1003     | 0.1003     | 0.1003     |   0.0 |  0.07
Output  | 0.00015617 | 0.00015617 | 0.00015617 |   0.0 |  0.00
Modify  | 0.3541     | 0.3541     | 0.3541     |   0.0 |  0.24
Other   |            | 0.05912    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4306.00 ave        4306 max        4306 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:      263270.0 ave      263270 max      263270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263270
Ave neighs/atom = 131.63500
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 = 332.959447784941, Press = 6.4503390095016
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16012.267   -16012.267   -16095.916   -16095.916    323.73317    323.73317    36367.041    36367.041   -1390.2589   -1390.2589 
   18000   -16010.102   -16010.102   -16094.819   -16094.819     327.8626     327.8626    36322.925    36322.925    1110.3798    1110.3798 
Loop time of 147.904 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.085 hours/ns, 6.761 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    | 147.39     | 147.39     | 147.39     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10014    | 0.10014    | 0.10014    |   0.0 |  0.07
Output  | 0.00019524 | 0.00019524 | 0.00019524 |   0.0 |  0.00
Modify  | 0.35407    | 0.35407    | 0.35407    |   0.0 |  0.24
Other   |            | 0.05906    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4255.00 ave        4255 max        4255 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:      262304.0 ave      262304 max      262304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262304
Ave neighs/atom = 131.15200
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 = 332.764521830454, Press = 0.187076211130839
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16010.102   -16010.102   -16094.819   -16094.819     327.8626     327.8626    36322.925    36322.925    1110.3798    1110.3798 
   19000   -16013.004   -16013.004   -16098.889   -16098.889     332.3846     332.3846    36309.301    36309.301    1202.4191    1202.4191 
Loop time of 167.875 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.515 ns/day, 46.632 hours/ns, 5.957 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    | 167.27     | 167.27     | 167.27     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11002    | 0.11002    | 0.11002    |   0.0 |  0.07
Output  | 0.00015164 | 0.00015164 | 0.00015164 |   0.0 |  0.00
Modify  | 0.42554    | 0.42554    | 0.42554    |   0.0 |  0.25
Other   |            | 0.06545    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4328.00 ave        4328 max        4328 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:      262564.0 ave      262564 max      262564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262564
Ave neighs/atom = 131.28200
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 = 332.899714487973, Press = 6.77761042593917
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16013.004   -16013.004   -16098.889   -16098.889     332.3846     332.3846    36309.301    36309.301    1202.4191    1202.4191 
   20000   -16007.681   -16007.681   -16094.868   -16094.868    337.42308    337.42308    36369.506    36369.506   -1153.9216   -1153.9216 
Loop time of 159.612 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.541 ns/day, 44.337 hours/ns, 6.265 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    | 159.05     | 159.05     | 159.05     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10657    | 0.10657    | 0.10657    |   0.0 |  0.07
Output  | 0.00015513 | 0.00015513 | 0.00015513 |   0.0 |  0.00
Modify  | 0.38994    | 0.38994    | 0.38994    |   0.0 |  0.24
Other   |            | 0.06298    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4332.00 ave        4332 max        4332 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:      262950.0 ave      262950 max      262950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262950
Ave neighs/atom = 131.47500
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 = 333.107610609078, Press = 2.03806417967685
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16007.681   -16007.681   -16094.868   -16094.868    337.42308    337.42308    36369.506    36369.506   -1153.9216   -1153.9216 
   21000   -16015.356   -16015.356   -16100.115   -16100.115    328.02929    328.02929    36326.919    36326.919   -246.81545   -246.81545 
Loop time of 173.624 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.229 hours/ns, 5.760 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.01     | 173.01     | 173.01     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11315    | 0.11315    | 0.11315    |   0.0 |  0.07
Output  | 0.00018601 | 0.00018601 | 0.00018601 |   0.0 |  0.00
Modify  | 0.43783    | 0.43783    | 0.43783    |   0.0 |  0.25
Other   |            | 0.06761    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4277.00 ave        4277 max        4277 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:      262202.0 ave      262202 max      262202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262202
Ave neighs/atom = 131.10100
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 = 332.999681446404, Press = 3.03494482388204
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16015.356   -16015.356   -16100.115   -16100.115    328.02929    328.02929    36326.919    36326.919   -246.81545   -246.81545 
   22000    -16010.09    -16010.09    -16096.09    -16096.09    332.82943    332.82943    36329.888    36329.888    590.09626    590.09626 
Loop time of 173.338 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.150 hours/ns, 5.769 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    | 172.72     | 172.72     | 172.72     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11188    | 0.11188    | 0.11188    |   0.0 |  0.06
Output  | 0.00015718 | 0.00015718 | 0.00015718 |   0.0 |  0.00
Modify  | 0.43679    | 0.43679    | 0.43679    |   0.0 |  0.25
Other   |            | 0.06678    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4247.00 ave        4247 max        4247 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:      263186.0 ave      263186 max      263186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263186
Ave neighs/atom = 131.59300
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 = 332.994035464615, Press = 0.905469694832641
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -16010.09    -16010.09    -16096.09    -16096.09    332.82943    332.82943    36329.888    36329.888    590.09626    590.09626 
   23000   -16011.388   -16011.388   -16095.486   -16095.486    325.46799    325.46799    36366.899    36366.899   -1442.9104   -1442.9104 
Loop time of 172.83 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.500 ns/day, 48.008 hours/ns, 5.786 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    | 172.22     | 172.22     | 172.22     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11468    | 0.11468    | 0.11468    |   0.0 |  0.07
Output  | 0.00023932 | 0.00023932 | 0.00023932 |   0.0 |  0.00
Modify  | 0.4324     | 0.4324     | 0.4324     |   0.0 |  0.25
Other   |            | 0.06673    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4320.00 ave        4320 max        4320 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:      262732.0 ave      262732 max      262732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262732
Ave neighs/atom = 131.36600
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 = 333.100297030519, Press = 1.22151967352352
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16011.388   -16011.388   -16095.486   -16095.486    325.46799    325.46799    36366.899    36366.899   -1442.9104   -1442.9104 
   24000    -16008.99    -16008.99   -16096.519   -16096.519    338.74843    338.74843    36305.763    36305.763    1689.9283    1689.9283 
Loop time of 172.253 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.502 ns/day, 47.848 hours/ns, 5.805 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    | 171.64     | 171.64     | 171.64     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11301    | 0.11301    | 0.11301    |   0.0 |  0.07
Output  | 0.00015687 | 0.00015687 | 0.00015687 |   0.0 |  0.00
Modify  | 0.43686    | 0.43686    | 0.43686    |   0.0 |  0.25
Other   |            | 0.06651    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4292.00 ave        4292 max        4292 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:      262378.0 ave      262378 max      262378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262378
Ave neighs/atom = 131.18900
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 = 333.285526020309, Press = 1.05926057985156
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -16008.99    -16008.99   -16096.519   -16096.519    338.74843    338.74843    36305.763    36305.763    1689.9283    1689.9283 
   25000   -16013.143   -16013.143   -16098.104   -16098.104    328.80696    328.80696    36359.883    36359.883     -1558.57     -1558.57 
Loop time of 173.432 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.176 hours/ns, 5.766 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    | 172.81     | 172.81     | 172.81     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11437    | 0.11437    | 0.11437    |   0.0 |  0.07
Output  | 0.00019774 | 0.00019774 | 0.00019774 |   0.0 |  0.00
Modify  | 0.43842    | 0.43842    | 0.43842    |   0.0 |  0.25
Other   |            | 0.06671    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4308.00 ave        4308 max        4308 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:      262900.0 ave      262900 max      262900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262900
Ave neighs/atom = 131.45000
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 = 333.122309753704, Press = 1.16570121013712
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16013.143   -16013.143   -16098.104   -16098.104    328.80696    328.80696    36359.883    36359.883     -1558.57     -1558.57 
   26000   -16009.026   -16009.026   -16097.414   -16097.414    342.07112    342.07112    36336.155    36336.155   -53.174182   -53.174182 
Loop time of 165.739 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.521 ns/day, 46.039 hours/ns, 6.034 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    | 165.15     | 165.15     | 165.15     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11011    | 0.11011    | 0.11011    |   0.0 |  0.07
Output  | 0.00015651 | 0.00015651 | 0.00015651 |   0.0 |  0.00
Modify  | 0.41258    | 0.41258    | 0.41258    |   0.0 |  0.25
Other   |            | 0.06516    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4277.00 ave        4277 max        4277 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:      262518.0 ave      262518 max      262518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262518
Ave neighs/atom = 131.25900
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 = 333.067798093617, Press = -1.19026550439224
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16009.026   -16009.026   -16097.414   -16097.414    342.07112    342.07112    36336.155    36336.155   -53.174182   -53.174182 
   27000   -16010.955   -16010.955   -16097.407   -16097.407    334.57811    334.57811    36384.182    36384.182   -2365.0641   -2365.0641 
Loop time of 173.381 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.161 hours/ns, 5.768 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    | 172.76     | 172.76     | 172.76     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11366    | 0.11366    | 0.11366    |   0.0 |  0.07
Output  | 0.00016066 | 0.00016066 | 0.00016066 |   0.0 |  0.00
Modify  | 0.43761    | 0.43761    | 0.43761    |   0.0 |  0.25
Other   |            | 0.0666     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4282.00 ave        4282 max        4282 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:      262760.0 ave      262760 max      262760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262760
Ave neighs/atom = 131.38000
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 = 332.943070045501, Press = 2.99604529154259
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16010.955   -16010.955   -16097.407   -16097.407    334.57811    334.57811    36384.182    36384.182   -2365.0641   -2365.0641 
   28000     -16012.2     -16012.2    -16098.23    -16098.23    332.94381    332.94381    36345.459    36345.459   -440.94721   -440.94721 
Loop time of 173.354 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.154 hours/ns, 5.769 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    | 172.74     | 172.74     | 172.74     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11334    | 0.11334    | 0.11334    |   0.0 |  0.07
Output  | 0.00015725 | 0.00015725 | 0.00015725 |   0.0 |  0.00
Modify  | 0.43623    | 0.43623    | 0.43623    |   0.0 |  0.25
Other   |            | 0.0667     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4287.00 ave        4287 max        4287 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:      262156.0 ave      262156 max      262156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262156
Ave neighs/atom = 131.07800
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 = 332.940582988541, Press = -1.44047341480615
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000     -16012.2     -16012.2    -16098.23    -16098.23    332.94381    332.94381    36345.459    36345.459   -440.94721   -440.94721 
   29000   -16009.684   -16009.684   -16097.297   -16097.297    339.07165    339.07165    36354.182    36354.182   -791.85912   -791.85912 
Loop time of 169.595 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.509 ns/day, 47.110 hours/ns, 5.896 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    | 168.99     | 168.99     | 168.99     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1103     | 0.1103     | 0.1103     |   0.0 |  0.07
Output  | 0.00015478 | 0.00015478 | 0.00015478 |   0.0 |  0.00
Modify  | 0.42805    | 0.42805    | 0.42805    |   0.0 |  0.25
Other   |            | 0.06544    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4272.00 ave        4272 max        4272 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:      262578.0 ave      262578 max      262578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262578
Ave neighs/atom = 131.28900
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 = 333.091648229674, Press = 2.58804741879597
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16009.684   -16009.684   -16097.297   -16097.297    339.07165    339.07165    36354.182    36354.182   -791.85912   -791.85912 
   30000   -16011.424   -16011.424   -16096.935   -16096.935    330.93603    330.93603    36327.805    36327.805    598.44105    598.44105 
Loop time of 172.425 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.501 ns/day, 47.896 hours/ns, 5.800 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    | 171.81     | 171.81     | 171.81     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11178    | 0.11178    | 0.11178    |   0.0 |  0.06
Output  | 0.00015639 | 0.00015639 | 0.00015639 |   0.0 |  0.00
Modify  | 0.43786    | 0.43786    | 0.43786    |   0.0 |  0.25
Other   |            | 0.06663    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4257.00 ave        4257 max        4257 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:      262342.0 ave      262342 max      262342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262342
Ave neighs/atom = 131.17100
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 = 333.120546331515, Press = 0.725878100603009
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16011.424   -16011.424   -16096.935   -16096.935    330.93603    330.93603    36327.805    36327.805    598.44105    598.44105 
   31000   -16009.736   -16009.736   -16095.671   -16095.671    332.57749    332.57749    36319.238    36319.238    1185.4973    1185.4973 
Loop time of 171.339 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.504 ns/day, 47.594 hours/ns, 5.836 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    | 170.73     | 170.73     | 170.73     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11125    | 0.11125    | 0.11125    |   0.0 |  0.06
Output  | 0.00019578 | 0.00019578 | 0.00019578 |   0.0 |  0.00
Modify  | 0.43198    | 0.43198    | 0.43198    |   0.0 |  0.25
Other   |            | 0.06584    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4248.00 ave        4248 max        4248 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:      262850.0 ave      262850 max      262850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262850
Ave neighs/atom = 131.42500
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
36338.051276591

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0