# 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 = 3.303 3.303 3.303
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.03 33.03 33.03)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (33.03 33.03 33.03)
  create_atoms CPU = 0.004 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_002
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_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 172.071 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.502 ns/day, 47.797 hours/ns, 5.812 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    | 171.49     | 171.49     | 171.49     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10584    | 0.10584    | 0.10584    |   0.0 |  0.06
Output  | 0.00021207 | 0.00021207 | 0.00021207 |   0.0 |  0.00
Modify  | 0.40599    | 0.40599    | 0.40599    |   0.0 |  0.24
Other   |            | 0.06566    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272000 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 172.555 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.501 ns/day, 47.932 hours/ns, 5.795 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    | 171.96     | 171.96     | 171.96     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11096    | 0.11096    | 0.11096    |   0.0 |  0.06
Output  | 0.00021017 | 0.00021017 | 0.00021017 |   0.0 |  0.00
Modify  | 0.41895    | 0.41895    | 0.41895    |   0.0 |  0.24
Other   |            | 0.06721    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4233 ave        4233 max        4233 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262210 ave      262210 max      262210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262210
Ave neighs/atom = 131.105
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 154.269 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.560 ns/day, 42.853 hours/ns, 6.482 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    | 153.74     | 153.74     | 153.74     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10286    | 0.10286    | 0.10286    |   0.0 |  0.07
Output  | 0.00021097 | 0.00021097 | 0.00021097 |   0.0 |  0.00
Modify  | 0.36051    | 0.36051    | 0.36051    |   0.0 |  0.23
Other   |            | 0.0619     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4280 ave        4280 max        4280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262644 ave      262644 max      262644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262644
Ave neighs/atom = 131.322
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 173.977 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.327 hours/ns, 5.748 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    | 173.37     | 173.37     | 173.37     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1129     | 0.1129     | 0.1129     |   0.0 |  0.06
Output  | 0.00021166 | 0.00021166 | 0.00021166 |   0.0 |  0.00
Modify  | 0.42167    | 0.42167    | 0.42167    |   0.0 |  0.24
Other   |            | 0.06794    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4281 ave        4281 max        4281 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262336 ave      262336 max      262336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262336
Ave neighs/atom = 131.168
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 160.534 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.538 ns/day, 44.593 hours/ns, 6.229 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    | 159.98     | 159.98     | 159.98     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10775    | 0.10775    | 0.10775    |   0.0 |  0.07
Output  | 0.00020505 | 0.00020505 | 0.00020505 |   0.0 |  0.00
Modify  | 0.38176    | 0.38176    | 0.38176    |   0.0 |  0.24
Other   |            | 0.06372    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4322 ave        4322 max        4322 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262978 ave      262978 max      262978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262978
Ave neighs/atom = 131.489
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 149.38 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.578 ns/day, 41.494 hours/ns, 6.694 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    | 148.86     | 148.86     | 148.86     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0995     | 0.0995     | 0.0995     |   0.0 |  0.07
Output  | 0.00022911 | 0.00022911 | 0.00022911 |   0.0 |  0.00
Modify  | 0.36394    | 0.36394    | 0.36394    |   0.0 |  0.24
Other   |            | 0.05988    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4275 ave        4275 max        4275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262524 ave      262524 max      262524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262524
Ave neighs/atom = 131.262
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 161.074 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.536 ns/day, 44.743 hours/ns, 6.208 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    | 160.5      | 160.5      | 160.5      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10539    | 0.10539    | 0.10539    |   0.0 |  0.07
Output  | 0.00016928 | 0.00016928 | 0.00016928 |   0.0 |  0.00
Modify  | 0.40208    | 0.40208    | 0.40208    |   0.0 |  0.25
Other   |            | 0.06297    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4277 ave        4277 max        4277 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       263204 ave      263204 max      263204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263204
Ave neighs/atom = 131.602
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 173.612 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.226 hours/ns, 5.760 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    | 172.99     | 172.99     | 172.99     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11179    | 0.11179    | 0.11179    |   0.0 |  0.06
Output  | 0.00016779 | 0.00016779 | 0.00016779 |   0.0 |  0.00
Modify  | 0.44208    | 0.44208    | 0.44208    |   0.0 |  0.25
Other   |            | 0.06731    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4254 ave        4254 max        4254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262286 ave      262286 max      262286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262286
Ave neighs/atom = 131.143
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 173.758 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.266 hours/ns, 5.755 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    | 173.13     | 173.13     | 173.13     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11324    | 0.11324    | 0.11324    |   0.0 |  0.07
Output  | 0.00020831 | 0.00020831 | 0.00020831 |   0.0 |  0.00
Modify  | 0.44377    | 0.44377    | 0.44377    |   0.0 |  0.26
Other   |            | 0.06719    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4308 ave        4308 max        4308 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262554 ave      262554 max      262554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262554
Ave neighs/atom = 131.277
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 172.422 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.501 ns/day, 47.895 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    | 171.8      | 171.8      | 171.8      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11229    | 0.11229    | 0.11229    |   0.0 |  0.07
Output  | 0.00016546 | 0.00016546 | 0.00016546 |   0.0 |  0.00
Modify  | 0.4406     | 0.4406     | 0.4406     |   0.0 |  0.26
Other   |            | 0.06637    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4269 ave        4269 max        4269 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262642 ave      262642 max      262642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262642
Ave neighs/atom = 131.321
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 151.323 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.571 ns/day, 42.034 hours/ns, 6.608 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    | 150.79     | 150.79     | 150.79     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10144    | 0.10144    | 0.10144    |   0.0 |  0.07
Output  | 0.00020636 | 0.00020636 | 0.00020636 |   0.0 |  0.00
Modify  | 0.37026    | 0.37026    | 0.37026    |   0.0 |  0.24
Other   |            | 0.06029    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4261 ave        4261 max        4261 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262926 ave      262926 max      262926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262926
Ave neighs/atom = 131.463
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 161.883 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.534 ns/day, 44.967 hours/ns, 6.177 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    | 161.3      | 161.3      | 161.3      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10672    | 0.10672    | 0.10672    |   0.0 |  0.07
Output  | 0.00020043 | 0.00020043 | 0.00020043 |   0.0 |  0.00
Modify  | 0.40903    | 0.40903    | 0.40903    |   0.0 |  0.25
Other   |            | 0.06353    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4265 ave        4265 max        4265 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262576 ave      262576 max      262576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262576
Ave neighs/atom = 131.288
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 167.062 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.517 ns/day, 46.406 hours/ns, 5.986 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    | 166.46     | 166.46     | 166.46     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10963    | 0.10963    | 0.10963    |   0.0 |  0.07
Output  | 0.00016986 | 0.00016986 | 0.00016986 |   0.0 |  0.00
Modify  | 0.4235     | 0.4235     | 0.4235     |   0.0 |  0.25
Other   |            | 0.06436    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4282 ave        4282 max        4282 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       263044 ave      263044 max      263044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263044
Ave neighs/atom = 131.522
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 171.277 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.504 ns/day, 47.577 hours/ns, 5.838 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    | 170.66     | 170.66     | 170.66     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11173    | 0.11173    | 0.11173    |   0.0 |  0.07
Output  | 0.00044533 | 0.00044533 | 0.00044533 |   0.0 |  0.00
Modify  | 0.43637    | 0.43637    | 0.43637    |   0.0 |  0.25
Other   |            | 0.06665    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4267 ave        4267 max        4267 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262176 ave      262176 max      262176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262176
Ave neighs/atom = 131.088
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 171.387 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.504 ns/day, 47.608 hours/ns, 5.835 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    | 170.77     | 170.77     | 170.77     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11183    | 0.11183    | 0.11183    |   0.0 |  0.07
Output  | 0.00016739 | 0.00016739 | 0.00016739 |   0.0 |  0.00
Modify  | 0.43632    | 0.43632    | 0.43632    |   0.0 |  0.25
Other   |            | 0.06644    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4316 ave        4316 max        4316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       263198 ave      263198 max      263198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263198
Ave neighs/atom = 131.599
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 157.851 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.547 ns/day, 43.847 hours/ns, 6.335 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.29     | 157.29     | 157.29     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10371    | 0.10371    | 0.10371    |   0.0 |  0.07
Output  | 0.00016777 | 0.00016777 | 0.00016777 |   0.0 |  0.00
Modify  | 0.39155    | 0.39155    | 0.39155    |   0.0 |  0.25
Other   |            | 0.06187    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4270 ave        4270 max        4270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262446 ave      262446 max      262446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262446
Ave neighs/atom = 131.223
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 168.3 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.513 ns/day, 46.750 hours/ns, 5.942 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    | 167.7      | 167.7      | 167.7      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11127    | 0.11127    | 0.11127    |   0.0 |  0.07
Output  | 0.00017007 | 0.00017007 | 0.00017007 |   0.0 |  0.00
Modify  | 0.42475    | 0.42475    | 0.42475    |   0.0 |  0.25
Other   |            | 0.0661     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4306 ave        4306 max        4306 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       263270 ave      263270 max      263270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263270
Ave neighs/atom = 131.635
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 163.904 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.527 ns/day, 45.529 hours/ns, 6.101 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    | 163.32     | 163.32     | 163.32     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1083     | 0.1083     | 0.1083     |   0.0 |  0.07
Output  | 0.00016923 | 0.00016923 | 0.00016923 |   0.0 |  0.00
Modify  | 0.41224    | 0.41224    | 0.41224    |   0.0 |  0.25
Other   |            | 0.06353    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4255 ave        4255 max        4255 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262304 ave      262304 max      262304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262304
Ave neighs/atom = 131.152
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 172.562 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.501 ns/day, 47.934 hours/ns, 5.795 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    | 171.94     | 171.94     | 171.94     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11439    | 0.11439    | 0.11439    |   0.0 |  0.07
Output  | 0.00021313 | 0.00021313 | 0.00021313 |   0.0 |  0.00
Modify  | 0.44342    | 0.44342    | 0.44342    |   0.0 |  0.26
Other   |            | 0.06755    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4328 ave        4328 max        4328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262564 ave      262564 max      262564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262564
Ave neighs/atom = 131.282
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 174.372 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.495 ns/day, 48.437 hours/ns, 5.735 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    | 173.74     | 173.74     | 173.74     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11526    | 0.11526    | 0.11526    |   0.0 |  0.07
Output  | 0.00016875 | 0.00016875 | 0.00016875 |   0.0 |  0.00
Modify  | 0.44674    | 0.44674    | 0.44674    |   0.0 |  0.26
Other   |            | 0.06732    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4332 ave        4332 max        4332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262950 ave      262950 max      262950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262950
Ave neighs/atom = 131.475
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 174.208 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.496 ns/day, 48.391 hours/ns, 5.740 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    | 173.58     | 173.58     | 173.58     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1139     | 0.1139     | 0.1139     |   0.0 |  0.07
Output  | 0.00027518 | 0.00027518 | 0.00027518 |   0.0 |  0.00
Modify  | 0.44641    | 0.44641    | 0.44641    |   0.0 |  0.26
Other   |            | 0.06827    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4277 ave        4277 max        4277 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262202 ave      262202 max      262202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262202
Ave neighs/atom = 131.101
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 155.337 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.556 ns/day, 43.149 hours/ns, 6.438 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    | 154.78     | 154.78     | 154.78     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10395    | 0.10395    | 0.10395    |   0.0 |  0.07
Output  | 0.00020241 | 0.00020241 | 0.00020241 |   0.0 |  0.00
Modify  | 0.38562    | 0.38562    | 0.38562    |   0.0 |  0.25
Other   |            | 0.063      |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4247 ave        4247 max        4247 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       263186 ave      263186 max      263186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263186
Ave neighs/atom = 131.593
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 147.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.585 ns/day, 41.008 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    | 0.10152    | 0.10152    | 0.10152    |   0.0 |  0.07
Output  | 0.00017126 | 0.00017126 | 0.00017126 |   0.0 |  0.00
Modify  | 0.36045    | 0.36045    | 0.36045    |   0.0 |  0.24
Other   |            | 0.06043    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4320 ave        4320 max        4320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262732 ave      262732 max      262732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262732
Ave neighs/atom = 131.366
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 169.125 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.511 ns/day, 46.979 hours/ns, 5.913 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    | 168.51     | 168.51     | 168.51     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11229    | 0.11229    | 0.11229    |   0.0 |  0.07
Output  | 0.00023929 | 0.00023929 | 0.00023929 |   0.0 |  0.00
Modify  | 0.43319    | 0.43319    | 0.43319    |   0.0 |  0.26
Other   |            | 0.06694    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4292 ave        4292 max        4292 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262378 ave      262378 max      262378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262378
Ave neighs/atom = 131.189
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 173.624 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.229 hours/ns, 5.760 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    | 172.99     | 172.99     | 172.99     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11533    | 0.11533    | 0.11533    |   0.0 |  0.07
Output  | 0.00023452 | 0.00023452 | 0.00023452 |   0.0 |  0.00
Modify  | 0.44768    | 0.44768    | 0.44768    |   0.0 |  0.26
Other   |            | 0.06781    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4308 ave        4308 max        4308 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262900 ave      262900 max      262900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262900
Ave neighs/atom = 131.45
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 173.063 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.499 ns/day, 48.073 hours/ns, 5.778 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    | 172.43     | 172.43     | 172.43     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11393    | 0.11393    | 0.11393    |   0.0 |  0.07
Output  | 0.0001702  | 0.0001702  | 0.0001702  |   0.0 |  0.00
Modify  | 0.4455     | 0.4455     | 0.4455     |   0.0 |  0.26
Other   |            | 0.06824    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4277 ave        4277 max        4277 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262518 ave      262518 max      262518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262518
Ave neighs/atom = 131.259
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 173.652 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.237 hours/ns, 5.759 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    | 173.02     | 173.02     | 173.02     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11404    | 0.11404    | 0.11404    |   0.0 |  0.07
Output  | 0.00023032 | 0.00023032 | 0.00023032 |   0.0 |  0.00
Modify  | 0.44601    | 0.44601    | 0.44601    |   0.0 |  0.26
Other   |            | 0.06857    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4282 ave        4282 max        4282 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262760 ave      262760 max      262760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262760
Ave neighs/atom = 131.38
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 173.986 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.330 hours/ns, 5.748 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    | 173.36     | 173.36     | 173.36     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11447    | 0.11447    | 0.11447    |   0.0 |  0.07
Output  | 0.00017067 | 0.00017067 | 0.00017067 |   0.0 |  0.00
Modify  | 0.44576    | 0.44576    | 0.44576    |   0.0 |  0.26
Other   |            | 0.0682     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4287 ave        4287 max        4287 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262156 ave      262156 max      262156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262156
Ave neighs/atom = 131.078
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 174.428 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.495 ns/day, 48.452 hours/ns, 5.733 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    | 173.79     | 173.79     | 173.79     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11457    | 0.11457    | 0.11457    |   0.0 |  0.07
Output  | 0.00016974 | 0.00016974 | 0.00016974 |   0.0 |  0.00
Modify  | 0.45003    | 0.45003    | 0.45003    |   0.0 |  0.26
Other   |            | 0.06829    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4272 ave        4272 max        4272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262578 ave      262578 max      262578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262578
Ave neighs/atom = 131.289
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 158.046 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.547 ns/day, 43.902 hours/ns, 6.327 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    | 157.48     | 157.48     | 157.48     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10405    | 0.10405    | 0.10405    |   0.0 |  0.07
Output  | 0.00016779 | 0.00016779 | 0.00016779 |   0.0 |  0.00
Modify  | 0.39468    | 0.39468    | 0.39468    |   0.0 |  0.25
Other   |            | 0.06434    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4257 ave        4257 max        4257 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262342 ave      262342 max      262342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262342
Ave neighs/atom = 131.171
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 174.26 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.496 ns/day, 48.405 hours/ns, 5.739 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    | 173.63     | 173.63     | 173.63     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11286    | 0.11286    | 0.11286    |   0.0 |  0.06
Output  | 0.00017125 | 0.00017125 | 0.00017125 |   0.0 |  0.00
Modify  | 0.44606    | 0.44606    | 0.44606    |   0.0 |  0.26
Other   |            | 0.06766    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4248 ave        4248 max        4248 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       262850 ave      262850 max      262850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262850
Ave neighs/atom = 131.425
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