# 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 3.167413122951984*${_u_distance}
variable latticeconst_converted equal 3.167413122951984*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16741312295198
Lattice spacing in x,y,z = 3.1674131 3.1674131 3.1674131
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.674131 31.674131 31.674131)
  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 (31.674131 31.674131 31.674131)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_002
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31777.0908166668    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31777.0908166668/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31777.0908166668/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31777.0908166668/(1*1*${_u_distance})
variable      V0_metal equal 31777.0908166668/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31777.0908166668*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31777.0908166668 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_269937397263_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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      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  -13569.344     -13569.344     -13634.755     -13634.755      253.15         253.15         31777.091      31777.091      2198.6413      2198.6413    
      1000  -13503.531     -13503.531     -13567.567     -13567.567      247.82593      247.82593      31898.557      31898.557      1129.5796      1129.5796    
Loop time of 581.91 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.148 ns/day, 161.642 hours/ns, 1.718 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    | 581.38     | 581.38     | 581.38     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099882   | 0.099882   | 0.099882   |   0.0 |  0.02
Output  | 0.0002233  | 0.0002233  | 0.0002233  |   0.0 |  0.00
Modify  | 0.37111    | 0.37111    | 0.37111    |   0.0 |  0.06
Other   |            | 0.06254    |            |       |  0.01

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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13503.531     -13503.531     -13567.567     -13567.567      247.82593      247.82593      31898.557      31898.557      1129.5796      1129.5796    
      2000  -13501.776     -13501.776     -13566.652     -13566.652      251.07552      251.07552      31934.446      31934.446     -1980.4697     -1980.4697    
Loop time of 598.279 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.189 hours/ns, 1.671 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    | 597.71     | 597.71     | 597.71     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11144    | 0.11144    | 0.11144    |   0.0 |  0.02
Output  | 0.00021795 | 0.00021795 | 0.00021795 |   0.0 |  0.00
Modify  | 0.39232    | 0.39232    | 0.39232    |   0.0 |  0.07
Other   |            | 0.06568    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4459 ave        4459 max        4459 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:       270732 ave      270732 max      270732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270732
Ave neighs/atom = 135.366
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 = 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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      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   
      2000  -13501.776     -13501.776     -13566.652     -13566.652      251.07552      251.07552      31934.446      31934.446     -1980.4697     -1980.4697    
      3000  -13504.803     -13504.803     -13572.775     -13572.775      263.0612       263.0612       31952.242      31952.242     -3897.0874     -3897.0874    
Loop time of 600.705 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.863 hours/ns, 1.665 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    | 600.13     | 600.13     | 600.13     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11064    | 0.11064    | 0.11064    |   0.0 |  0.02
Output  | 0.00020421 | 0.00020421 | 0.00020421 |   0.0 |  0.00
Modify  | 0.39548    | 0.39548    | 0.39548    |   0.0 |  0.07
Other   |            | 0.06585    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4418 ave        4418 max        4418 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:       270318 ave      270318 max      270318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270318
Ave neighs/atom = 135.159
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      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   
      3000  -13504.803     -13504.803     -13572.775     -13572.775      263.0612       263.0612       31952.242      31952.242     -3897.0874     -3897.0874    
      4000  -13501.252     -13501.252     -13567.49      -13567.49       256.34669      256.34669      31934.209      31934.209     -1795.2544     -1795.2544    
Loop time of 600.023 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.673 hours/ns, 1.667 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    | 599.46     | 599.46     | 599.46     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11062    | 0.11062    | 0.11062    |   0.0 |  0.02
Output  | 0.0002499  | 0.0002499  | 0.0002499  |   0.0 |  0.00
Modify  | 0.39098    | 0.39098    | 0.39098    |   0.0 |  0.07
Other   |            | 0.06543    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4428 ave        4428 max        4428 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:       270674 ave      270674 max      270674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270674
Ave neighs/atom = 135.337
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      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   
      4000  -13501.252     -13501.252     -13567.49      -13567.49       256.34669      256.34669      31934.209      31934.209     -1795.2544     -1795.2544    
      5000  -13504.405     -13504.405     -13566.156     -13566.156      238.9862       238.9862       31912.601      31912.601      63.511171      63.511171    
Loop time of 597.83 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 166.064 hours/ns, 1.673 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    | 597.26     | 597.26     | 597.26     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11       | 0.11       | 0.11       |   0.0 |  0.02
Output  | 0.00017217 | 0.00017217 | 0.00017217 |   0.0 |  0.00
Modify  | 0.38873    | 0.38873    | 0.38873    |   0.0 |  0.07
Other   |            | 0.066      |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4403 ave        4403 max        4403 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:       270710 ave      270710 max      270710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270710
Ave neighs/atom = 135.355
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 = 248.366750943069, Press = 298.222181457277
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13504.405     -13504.405     -13566.156     -13566.156      238.9862       238.9862       31912.601      31912.601      63.511171      63.511171    
      6000  -13503.219     -13503.219     -13569.724     -13569.724      257.38079      257.38079      31943.924      31943.924     -2489.904      -2489.904     
Loop time of 598.762 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.323 hours/ns, 1.670 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    | 598.18     | 598.18     | 598.18     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11087    | 0.11087    | 0.11087    |   0.0 |  0.02
Output  | 0.00017173 | 0.00017173 | 0.00017173 |   0.0 |  0.00
Modify  | 0.40864    | 0.40864    | 0.40864    |   0.0 |  0.07
Other   |            | 0.06478    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4452 ave        4452 max        4452 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:       270548 ave      270548 max      270548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270548
Ave neighs/atom = 135.274
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 = 252.846319663514, Press = 9.98921411726215
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13503.219     -13503.219     -13569.724     -13569.724      257.38079      257.38079      31943.924      31943.924     -2489.904      -2489.904     
      7000  -13501.132     -13501.132     -13572.125     -13572.125      274.74828      274.74828      31950.699      31950.699     -3253.9681     -3253.9681    
Loop time of 593.638 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.146 ns/day, 164.899 hours/ns, 1.685 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    | 593.06     | 593.06     | 593.06     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10952    | 0.10952    | 0.10952    |   0.0 |  0.02
Output  | 0.00016955 | 0.00016955 | 0.00016955 |   0.0 |  0.00
Modify  | 0.40362    | 0.40362    | 0.40362    |   0.0 |  0.07
Other   |            | 0.06463    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4436 ave        4436 max        4436 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:       270624 ave      270624 max      270624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270624
Ave neighs/atom = 135.312
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 = 252.426868241499, Press = -11.48285966414
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13501.132     -13501.132     -13572.125     -13572.125      274.74828      274.74828      31950.699      31950.699     -3253.9681     -3253.9681    
      8000  -13503.819     -13503.819     -13568.378     -13568.378      249.84848      249.84848      31880.398      31880.398      2143.7863      2143.7863    
Loop time of 590.863 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.146 ns/day, 164.129 hours/ns, 1.692 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    | 590.29     | 590.29     | 590.29     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10908    | 0.10908    | 0.10908    |   0.0 |  0.02
Output  | 0.00024833 | 0.00024833 | 0.00024833 |   0.0 |  0.00
Modify  | 0.40324    | 0.40324    | 0.40324    |   0.0 |  0.07
Other   |            | 0.06457    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4435 ave        4435 max        4435 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:       270728 ave      270728 max      270728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270728
Ave neighs/atom = 135.364
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 = 253.452202163886, Press = 10.5784953403838
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13503.819     -13503.819     -13568.378     -13568.378      249.84848      249.84848      31880.398      31880.398      2143.7863      2143.7863    
      9000  -13502.04      -13502.04      -13569.85      -13569.85       262.43264      262.43264      31890.072      31890.072      1248.4189      1248.4189    
Loop time of 593.718 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.146 ns/day, 164.922 hours/ns, 1.684 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    | 593.14     | 593.14     | 593.14     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11012    | 0.11012    | 0.11012    |   0.0 |  0.02
Output  | 0.00021318 | 0.00021318 | 0.00021318 |   0.0 |  0.00
Modify  | 0.40444    | 0.40444    | 0.40444    |   0.0 |  0.07
Other   |            | 0.06499    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4464 ave        4464 max        4464 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:       270676 ave      270676 max      270676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270676
Ave neighs/atom = 135.338
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 = 253.561019064856, Press = 12.895670499971
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13502.04      -13502.04      -13569.85      -13569.85       262.43264      262.43264      31890.072      31890.072      1248.4189      1248.4189    
     10000  -13502.944     -13502.944     -13575.263     -13575.263      279.87862      279.87862      31897.511      31897.511      491.58308      491.58308    
Loop time of 583.35 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.148 ns/day, 162.042 hours/ns, 1.714 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    | 582.78     | 582.78     | 582.78     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10991    | 0.10991    | 0.10991    |   0.0 |  0.02
Output  | 0.00016715 | 0.00016715 | 0.00016715 |   0.0 |  0.00
Modify  | 0.39463    | 0.39463    | 0.39463    |   0.0 |  0.07
Other   |            | 0.06472    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4512 ave        4512 max        4512 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:       270768 ave      270768 max      270768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270768
Ave neighs/atom = 135.384
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 = 253.516566561159, Press = 10.0070438029916
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13502.944     -13502.944     -13575.263     -13575.263      279.87862      279.87862      31897.511      31897.511      491.58308      491.58308    
     11000  -13503.74      -13503.74      -13566.676     -13566.676      243.5673       243.5673       31903.672      31903.672      411.91363      411.91363    
Loop time of 599.778 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.605 hours/ns, 1.667 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    | 599.19     | 599.19     | 599.19     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11054    | 0.11054    | 0.11054    |   0.0 |  0.02
Output  | 0.00020497 | 0.00020497 | 0.00020497 |   0.0 |  0.00
Modify  | 0.40974    | 0.40974    | 0.40974    |   0.0 |  0.07
Other   |            | 0.06538    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4461 ave        4461 max        4461 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:       270880 ave      270880 max      270880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270880
Ave neighs/atom = 135.44
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 = 253.421923714127, Press = 15.3477300005654
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13503.74      -13503.74      -13566.676     -13566.676      243.5673       243.5673       31903.672      31903.672      411.91363      411.91363    
     12000  -13505.383     -13505.383     -13566.522     -13566.522      236.61477      236.61477      31920.833      31920.833     -1043.8588     -1043.8588    
Loop time of 600.608 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.836 hours/ns, 1.665 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    | 600.01     | 600.01     | 600.01     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11348    | 0.11348    | 0.11348    |   0.0 |  0.02
Output  | 0.00016415 | 0.00016415 | 0.00016415 |   0.0 |  0.00
Modify  | 0.41598    | 0.41598    | 0.41598    |   0.0 |  0.07
Other   |            | 0.06563    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4515 ave        4515 max        4515 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:       270566 ave      270566 max      270566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270566
Ave neighs/atom = 135.283
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 = 253.391666396542, Press = 9.60233816566081
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13505.383     -13505.383     -13566.522     -13566.522      236.61477      236.61477      31920.833      31920.833     -1043.8588     -1043.8588    
     13000  -13501.154     -13501.154     -13566.46      -13566.46       252.7401       252.7401       31915.603      31915.603     -487.31185     -487.31185    
Loop time of 597.512 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.975 hours/ns, 1.674 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    | 596.92     | 596.92     | 596.92     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11214    | 0.11214    | 0.11214    |   0.0 |  0.02
Output  | 0.00016611 | 0.00016611 | 0.00016611 |   0.0 |  0.00
Modify  | 0.40976    | 0.40976    | 0.40976    |   0.0 |  0.07
Other   |            | 0.06584    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4508 ave        4508 max        4508 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:       270328 ave      270328 max      270328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270328
Ave neighs/atom = 135.164
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 = 253.479780503394, Press = 6.61714838777823
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13501.154     -13501.154     -13566.46      -13566.46       252.7401       252.7401       31915.603      31915.603     -487.31185     -487.31185    
     14000  -13502.741     -13502.741     -13569.549     -13569.549      258.55468      258.55468      31909.458      31909.458     -135.02116     -135.02116    
Loop time of 598.284 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.190 hours/ns, 1.671 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    | 597.69     | 597.69     | 597.69     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11296    | 0.11296    | 0.11296    |   0.0 |  0.02
Output  | 0.00016787 | 0.00016787 | 0.00016787 |   0.0 |  0.00
Modify  | 0.41461    | 0.41461    | 0.41461    |   0.0 |  0.07
Other   |            | 0.06575    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4483 ave        4483 max        4483 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:       270580 ave      270580 max      270580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270580
Ave neighs/atom = 135.29
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 = 253.502871600898, Press = -0.828795914744547
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13502.741     -13502.741     -13569.549     -13569.549      258.55468      258.55468      31909.458      31909.458     -135.02116     -135.02116    
     15000  -13503.878     -13503.878     -13566.489     -13566.489      242.31245      242.31245      31898.33       31898.33       982.3077       982.3077     
Loop time of 600.894 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.915 hours/ns, 1.664 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    | 600.3      | 600.3      | 600.3      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11261    | 0.11261    | 0.11261    |   0.0 |  0.02
Output  | 0.00020768 | 0.00020768 | 0.00020768 |   0.0 |  0.00
Modify  | 0.4155     | 0.4155     | 0.4155     |   0.0 |  0.07
Other   |            | 0.06556    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4488 ave        4488 max        4488 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:       270738 ave      270738 max      270738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270738
Ave neighs/atom = 135.369
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 = 253.57808673076, Press = 1.9150314836
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13503.878     -13503.878     -13566.489     -13566.489      242.31245      242.31245      31898.33       31898.33       982.3077       982.3077     
     16000  -13500.751     -13500.751     -13565.858     -13565.858      251.97238      251.97238      31912.359      31912.359      190.355        190.355      
Loop time of 593.513 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.146 ns/day, 164.865 hours/ns, 1.685 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    | 592.93     | 592.93     | 592.93     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11193    | 0.11193    | 0.11193    |   0.0 |  0.02
Output  | 0.0002136  | 0.0002136  | 0.0002136  |   0.0 |  0.00
Modify  | 0.40431    | 0.40431    | 0.40431    |   0.0 |  0.07
Other   |            | 0.06515    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4509 ave        4509 max        4509 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:       270488 ave      270488 max      270488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270488
Ave neighs/atom = 135.244
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 = 253.649268961399, Press = 2.90595625886961
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13500.751     -13500.751     -13565.858     -13565.858      251.97238      251.97238      31912.359      31912.359      190.355        190.355      
     17000  -13502.906     -13502.906     -13568.222     -13568.222      252.77825      252.77825      31897.913      31897.913      875.0568       875.0568     
Loop time of 595.662 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.462 hours/ns, 1.679 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    | 595.08     | 595.08     | 595.08     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11073    | 0.11073    | 0.11073    |   0.0 |  0.02
Output  | 0.00016619 | 0.00016619 | 0.00016619 |   0.0 |  0.00
Modify  | 0.41024    | 0.41024    | 0.41024    |   0.0 |  0.07
Other   |            | 0.06537    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4436 ave        4436 max        4436 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:       270370 ave      270370 max      270370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270370
Ave neighs/atom = 135.185
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 = 253.882337607097, Press = 7.18846987264021
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13502.906     -13502.906     -13568.222     -13568.222      252.77825      252.77825      31897.913      31897.913      875.0568       875.0568     
     18000  -13503.941     -13503.941     -13569.374     -13569.374      253.23255      253.23255      31932.216      31932.216     -2134.6374     -2134.6374    
Loop time of 603.945 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.763 hours/ns, 1.656 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    | 603.35     | 603.35     | 603.35     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11352    | 0.11352    | 0.11352    |   0.0 |  0.02
Output  | 0.00020992 | 0.00020992 | 0.00020992 |   0.0 |  0.00
Modify  | 0.41969    | 0.41969    | 0.41969    |   0.0 |  0.07
Other   |            | 0.06587    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4471 ave        4471 max        4471 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:       270598 ave      270598 max      270598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270598
Ave neighs/atom = 135.299
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 = 253.82514812943, Press = 6.44144543765505
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13503.941     -13503.941     -13569.374     -13569.374      253.23255      253.23255      31932.216      31932.216     -2134.6374     -2134.6374    
     19000  -13501.905     -13501.905     -13568.332     -13568.332      257.07859      257.07859      31952.481      31952.481     -3442.0378     -3442.0378    
Loop time of 598.03 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.120 hours/ns, 1.672 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    | 597.44     | 597.44     | 597.44     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11129    | 0.11129    | 0.11129    |   0.0 |  0.02
Output  | 0.00016798 | 0.00016798 | 0.00016798 |   0.0 |  0.00
Modify  | 0.41115    | 0.41115    | 0.41115    |   0.0 |  0.07
Other   |            | 0.06494    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4436 ave        4436 max        4436 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:       270656 ave      270656 max      270656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270656
Ave neighs/atom = 135.328
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 = 253.872774546333, Press = 0.187334903925631
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      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  -13501.905     -13501.905     -13568.332     -13568.332      257.07859      257.07859      31952.481      31952.481     -3442.0378     -3442.0378    
     20000  -13504.808     -13504.808     -13569.953     -13569.953      252.11932      252.11932      31914.911      31914.911     -457.66088     -457.66088    
Loop time of 596.26 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.628 hours/ns, 1.677 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    | 595.67     | 595.67     | 595.67     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11173    | 0.11173    | 0.11173    |   0.0 |  0.02
Output  | 0.00017216 | 0.00017216 | 0.00017216 |   0.0 |  0.00
Modify  | 0.41329    | 0.41329    | 0.41329    |   0.0 |  0.07
Other   |            | 0.06549    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4423 ave        4423 max        4423 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:       270440 ave      270440 max      270440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270440
Ave neighs/atom = 135.22
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 = 253.785064377351, Press = -0.142101915511059
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13504.808     -13504.808     -13569.953     -13569.953      252.11932      252.11932      31914.911      31914.911     -457.66088     -457.66088    
     21000  -13503.131     -13503.131     -13565.951     -13565.951      243.12105      243.12105      31892.597      31892.597      1558.6965      1558.6965    
Loop time of 598.598 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.277 hours/ns, 1.671 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    | 598.01     | 598.01     | 598.01     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11284    | 0.11284    | 0.11284    |   0.0 |  0.02
Output  | 0.00016999 | 0.00016999 | 0.00016999 |   0.0 |  0.00
Modify  | 0.41044    | 0.41044    | 0.41044    |   0.0 |  0.07
Other   |            | 0.06501    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4499 ave        4499 max        4499 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:       270870 ave      270870 max      270870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270870
Ave neighs/atom = 135.435
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 = 253.608889783823, Press = 0.500679493568156
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13503.131     -13503.131     -13565.951     -13565.951      243.12105      243.12105      31892.597      31892.597      1558.6965      1558.6965    
     22000  -13504.178     -13504.178     -13568.348     -13568.348      248.34385      248.34385      31877.812      31877.812      2339.418       2339.418     
Loop time of 594.387 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.108 hours/ns, 1.682 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 593.81     | 593.81     | 593.81     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10976    | 0.10976    | 0.10976    |   0.0 |  0.02
Output  | 0.00025852 | 0.00025852 | 0.00025852 |   0.0 |  0.00
Modify  | 0.4029     | 0.4029     | 0.4029     |   0.0 |  0.07
Other   |            | 0.06472    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4466 ave        4466 max        4466 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:       270596 ave      270596 max      270596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270596
Ave neighs/atom = 135.298
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 = 253.572806785304, Press = 3.48556041127335
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13504.178     -13504.178     -13568.348     -13568.348      248.34385      248.34385      31877.812      31877.812      2339.418       2339.418     
     23000  -13504.786     -13504.786     -13570.197     -13570.197      253.14695      253.14695      31902.914      31902.914      167.03963      167.03963    
Loop time of 600.574 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.826 hours/ns, 1.665 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    | 599.98     | 599.98     | 599.98     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11237    | 0.11237    | 0.11237    |   0.0 |  0.02
Output  | 0.00021757 | 0.00021757 | 0.00021757 |   0.0 |  0.00
Modify  | 0.41465    | 0.41465    | 0.41465    |   0.0 |  0.07
Other   |            | 0.06508    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4465 ave        4465 max        4465 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:       270670 ave      270670 max      270670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270670
Ave neighs/atom = 135.335
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 = 253.43049095545, Press = 3.10144615154025
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      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   
     23000  -13504.786     -13504.786     -13570.197     -13570.197      253.14695      253.14695      31902.914      31902.914      167.03963      167.03963    
     24000  -13503.37      -13503.37      -13566.958     -13566.958      246.0933       246.0933       31895.023      31895.023      1455.4175      1455.4175    
Loop time of 600.138 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.705 hours/ns, 1.666 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    | 599.55     | 599.55     | 599.55     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11057    | 0.11057    | 0.11057    |   0.0 |  0.02
Output  | 0.00021545 | 0.00021545 | 0.00021545 |   0.0 |  0.00
Modify  | 0.41039    | 0.41039    | 0.41039    |   0.0 |  0.07
Other   |            | 0.0647     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4417 ave        4417 max        4417 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:       270696 ave      270696 max      270696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270696
Ave neighs/atom = 135.348
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 = 253.404209813096, Press = 2.043855878219
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13503.37      -13503.37      -13566.958     -13566.958      246.0933       246.0933       31895.023      31895.023      1455.4175      1455.4175    
     25000  -13503.319     -13503.319     -13570.292     -13570.292      259.19058      259.19058      31905.23       31905.23       229.96362      229.96362    
Loop time of 598.913 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.365 hours/ns, 1.670 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    | 598.33     | 598.33     | 598.33     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11121    | 0.11121    | 0.11121    |   0.0 |  0.02
Output  | 0.00017199 | 0.00017199 | 0.00017199 |   0.0 |  0.00
Modify  | 0.40995    | 0.40995    | 0.40995    |   0.0 |  0.07
Other   |            | 0.0651     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4443 ave        4443 max        4443 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:       270768 ave      270768 max      270768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270768
Ave neighs/atom = 135.384
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 = 253.427908965434, Press = 3.39585409211099
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      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   
     25000  -13503.319     -13503.319     -13570.292     -13570.292      259.19058      259.19058      31905.23       31905.23       229.96362      229.96362    
     26000  -13506.189     -13506.189     -13570.027     -13570.027      247.06125      247.06125      31925.121      31925.121     -1398.4697     -1398.4697    
Loop time of 599.13 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.425 hours/ns, 1.669 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    | 598.54     | 598.54     | 598.54     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10999    | 0.10999    | 0.10999    |   0.0 |  0.02
Output  | 0.00016824 | 0.00016824 | 0.00016824 |   0.0 |  0.00
Modify  | 0.41418    | 0.41418    | 0.41418    |   0.0 |  0.07
Other   |            | 0.0659     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4421 ave        4421 max        4421 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:       270690 ave      270690 max      270690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270690
Ave neighs/atom = 135.345
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 = 253.381578729607, Press = 2.61684288149998
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 = 7.9
  ghost atom cutoff = 7.9
  binsize = 3.95, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.9
      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   
     26000  -13506.189     -13506.189     -13570.027     -13570.027      247.06125      247.06125      31925.121      31925.121     -1398.4697     -1398.4697    
     27000  -13502.523     -13502.523     -13570.858     -13570.858      264.46375      264.46375      31944.872      31944.872     -2881.8729     -2881.8729    
Loop time of 598.2 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.167 hours/ns, 1.672 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    | 597.61     | 597.61     | 597.61     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11012    | 0.11012    | 0.11012    |   0.0 |  0.02
Output  | 0.00016329 | 0.00016329 | 0.00016329 |   0.0 |  0.00
Modify  | 0.41113    | 0.41113    | 0.41113    |   0.0 |  0.07
Other   |            | 0.06514    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4420 ave        4420 max        4420 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:       270672 ave      270672 max      270672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270672
Ave neighs/atom = 135.336
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31909.3170257519

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0