# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_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  -13564.176     -13564.176     -13634.755     -13634.755      273.15         273.15         31777.091      31777.091      2372.3463      2372.3463    
      1000  -13493.072     -13493.072     -13562.125     -13562.125      267.24325      267.24325      31929.802      31929.802     -440.04364     -440.04364    
Loop time of 580.142 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 161.151 hours/ns, 1.724 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    | 579.61     | 579.61     | 579.61     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099414   | 0.099414   | 0.099414   |   0.0 |  0.02
Output  | 0.00025566 | 0.00025566 | 0.00025566 |   0.0 |  0.00
Modify  | 0.36891    | 0.36891    | 0.36891    |   0.0 |  0.06
Other   |            | 0.06326    |            |       |  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  -13493.072     -13493.072     -13562.125     -13562.125      267.24325      267.24325      31929.802      31929.802     -440.04364     -440.04364    
      2000  -13491.243     -13491.243     -13560.24      -13560.24       267.02658      267.02658      31964.267      31964.267     -3370.6876     -3370.6876    
Loop time of 596.201 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.611 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    | 595.64     | 595.64     | 595.64     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1087     | 0.1087     | 0.1087     |   0.0 |  0.02
Output  | 0.00024111 | 0.00024111 | 0.00024111 |   0.0 |  0.00
Modify  | 0.38558    | 0.38558    | 0.38558    |   0.0 |  0.06
Other   |            | 0.06627    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4438 ave        4438 max        4438 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:       270420 ave      270420 max      270420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270420
Ave neighs/atom = 135.21
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  -13491.243     -13491.243     -13560.24      -13560.24       267.02658      267.02658      31964.267      31964.267     -3370.6876     -3370.6876    
      3000  -13494.473     -13494.473     -13567.956     -13567.956      284.38696      284.38696      31923.891      31923.891     -965.41163     -965.41163    
Loop time of 601.994 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 167.221 hours/ns, 1.661 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    | 601.42     | 601.42     | 601.42     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10954    | 0.10954    | 0.10954    |   0.0 |  0.02
Output  | 0.00020972 | 0.00020972 | 0.00020972 |   0.0 |  0.00
Modify  | 0.39306    | 0.39306    | 0.39306    |   0.0 |  0.07
Other   |            | 0.06685    |            |       |  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:       269864 ave      269864 max      269864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269864
Ave neighs/atom = 134.932
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   
      3000  -13494.473     -13494.473     -13567.956     -13567.956      284.38696      284.38696      31923.891      31923.891     -965.41163     -965.41163    
      4000  -13490.468     -13490.468     -13563.582     -13563.582      282.95978      282.95978      31887.234      31887.234      2515.0896      2515.0896    
Loop time of 597.989 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.108 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    | 597.42     | 597.42     | 597.42     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10915    | 0.10915    | 0.10915    |   0.0 |  0.02
Output  | 0.00023956 | 0.00023956 | 0.00023956 |   0.0 |  0.00
Modify  | 0.39061    | 0.39061    | 0.39061    |   0.0 |  0.07
Other   |            | 0.06689    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4447 ave        4447 max        4447 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:       270564 ave      270564 max      270564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270564
Ave neighs/atom = 135.282
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 = 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   
      4000  -13490.468     -13490.468     -13563.582     -13563.582      282.95978      282.95978      31887.234      31887.234      2515.0896      2515.0896    
      5000  -13493.975     -13493.975     -13560.292     -13560.292      256.65372      256.65372      31893.609      31893.609      2515.1298      2515.1298    
Loop time of 600.567 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.824 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    | 599.99     | 599.99     | 599.99     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11101    | 0.11101    | 0.11101    |   0.0 |  0.02
Output  | 0.00016739 | 0.00016739 | 0.00016739 |   0.0 |  0.00
Modify  | 0.39593    | 0.39593    | 0.39593    |   0.0 |  0.07
Other   |            | 0.06665    |            |       |  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:       270688 ave      270688 max      270688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270688
Ave neighs/atom = 135.344
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 = 266.836778770026, Press = 41.9095486692243
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  -13493.975     -13493.975     -13560.292     -13560.292      256.65372      256.65372      31893.609      31893.609      2515.1298      2515.1298    
      6000  -13492.452     -13492.452     -13565.304     -13565.304      281.94729      281.94729      31916.302      31916.302      328.45028      328.45028    
Loop time of 597.383 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.940 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    | 596.8      | 596.8      | 596.8      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10977    | 0.10977    | 0.10977    |   0.0 |  0.02
Output  | 0.00016757 | 0.00016757 | 0.00016757 |   0.0 |  0.00
Modify  | 0.40904    | 0.40904    | 0.40904    |   0.0 |  0.07
Other   |            | 0.06662    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4475 ave        4475 max        4475 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:       270462 ave      270462 max      270462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270462
Ave neighs/atom = 135.231
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.645476604154, Press = 10.7715524297276
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  -13492.452     -13492.452     -13565.304     -13565.304      281.94729      281.94729      31916.302      31916.302      328.45028      328.45028    
      7000  -13489.687     -13489.687     -13568.226     -13568.226      303.95362      303.95362      31925.88       31925.88      -537.58956     -537.58956    
Loop time of 593.868 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 164.963 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    | 593.29     | 593.29     | 593.29     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10913    | 0.10913    | 0.10913    |   0.0 |  0.02
Output  | 0.00016538 | 0.00016538 | 0.00016538 |   0.0 |  0.00
Modify  | 0.40431    | 0.40431    | 0.40431    |   0.0 |  0.07
Other   |            | 0.06623    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4457 ave        4457 max        4457 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:       270504 ave      270504 max      270504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270504
Ave neighs/atom = 135.252
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.460846681191, Press = 11.9496669315434
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  -13489.687     -13489.687     -13568.226     -13568.226      303.95362      303.95362      31925.88       31925.88      -537.58956     -537.58956    
      8000  -13493.433     -13493.433     -13563.031     -13563.031      269.35148      269.35148      31908.65       31908.65       755.55401      755.55401    
Loop time of 591.302 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.146 ns/day, 164.251 hours/ns, 1.691 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    | 590.73     | 590.73     | 590.73     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10883    | 0.10883    | 0.10883    |   0.0 |  0.02
Output  | 0.00021211 | 0.00021211 | 0.00021211 |   0.0 |  0.00
Modify  | 0.40167    | 0.40167    | 0.40167    |   0.0 |  0.07
Other   |            | 0.06526    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4442 ave        4442 max        4442 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:       270736 ave      270736 max      270736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270736
Ave neighs/atom = 135.368
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.392113347234, Press = 2.96153765753854
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  -13493.433     -13493.433     -13563.031     -13563.031      269.35148      269.35148      31908.65       31908.65       755.55401      755.55401    
      9000  -13491.917     -13491.917     -13563.711     -13563.711      277.85026      277.85026      31913.642      31913.642      301.83839      301.83839    
Loop time of 593.905 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 164.974 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    | 593.32     | 593.32     | 593.32     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10942    | 0.10942    | 0.10942    |   0.0 |  0.02
Output  | 0.00021456 | 0.00021456 | 0.00021456 |   0.0 |  0.00
Modify  | 0.40746    | 0.40746    | 0.40746    |   0.0 |  0.07
Other   |            | 0.06596    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4447 ave        4447 max        4447 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:       270322 ave      270322 max      270322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270322
Ave neighs/atom = 135.161
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.538072759643, Press = -9.75212507642027
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  -13491.917     -13491.917     -13563.711     -13563.711      277.85026      277.85026      31913.642      31913.642      301.83839      301.83839    
     10000  -13494.717     -13494.717     -13569.057     -13569.057      287.70365      287.70365      31949.932      31949.932     -2861.9987     -2861.9987    
Loop time of 586.452 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.147 ns/day, 162.903 hours/ns, 1.705 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    | 585.88     | 585.88     | 585.88     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10983    | 0.10983    | 0.10983    |   0.0 |  0.02
Output  | 0.00020144 | 0.00020144 | 0.00020144 |   0.0 |  0.00
Modify  | 0.39615    | 0.39615    | 0.39615    |   0.0 |  0.07
Other   |            | 0.06566    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4525 ave        4525 max        4525 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:       270538 ave      270538 max      270538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270538
Ave neighs/atom = 135.269
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.490517538235, Press = -10.8833753454547
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  -13494.717     -13494.717     -13569.057     -13569.057      287.70365      287.70365      31949.932      31949.932     -2861.9987     -2861.9987    
     11000  -13491.872     -13491.872     -13560.343     -13560.343      264.99025      264.99025      31935.269      31935.269     -1027.4824     -1027.4824    
Loop time of 603.895 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.749 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    | 603.3      | 603.3      | 603.3      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11022    | 0.11022    | 0.11022    |   0.0 |  0.02
Output  | 0.00016596 | 0.00016596 | 0.00016596 |   0.0 |  0.00
Modify  | 0.4163     | 0.4163     | 0.4163     |   0.0 |  0.07
Other   |            | 0.06615    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4433 ave        4433 max        4433 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:       270510 ave      270510 max      270510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270510
Ave neighs/atom = 135.255
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.406338554479, Press = 7.92155294359255
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  -13491.872     -13491.872     -13560.343     -13560.343      264.99025      264.99025      31935.269      31935.269     -1027.4824     -1027.4824    
     12000  -13492.93      -13492.93      -13560.455     -13560.455      261.33042      261.33042      31906.606      31906.606      1062.3823      1062.3823    
Loop time of 600.512 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.809 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    | 599.93     | 599.93     | 599.93     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11081    | 0.11081    | 0.11081    |   0.0 |  0.02
Output  | 0.00016341 | 0.00016341 | 0.00016341 |   0.0 |  0.00
Modify  | 0.40727    | 0.40727    | 0.40727    |   0.0 |  0.07
Other   |            | 0.06666    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4504 ave        4504 max        4504 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:       270104 ave      270104 max      270104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270104
Ave neighs/atom = 135.052
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.804491840483, Press = 9.32011652915866
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  -13492.93      -13492.93      -13560.455     -13560.455      261.33042      261.33042      31906.606      31906.606      1062.3823      1062.3823    
     13000  -13494.628     -13494.628     -13564.174     -13564.174      269.1516       269.1516       31888.064      31888.064      2338.1363      2338.1363    
Loop time of 598.333 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.203 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    | 597.74     | 597.74     | 597.74     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11184    | 0.11184    | 0.11184    |   0.0 |  0.02
Output  | 0.00016831 | 0.00016831 | 0.00016831 |   0.0 |  0.00
Modify  | 0.41025    | 0.41025    | 0.41025    |   0.0 |  0.07
Other   |            | 0.06595    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4519 ave        4519 max        4519 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:       270094 ave      270094 max      270094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270094
Ave neighs/atom = 135.047
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.630675039499, Press = 4.09068887956749
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  -13494.628     -13494.628     -13564.174     -13564.174      269.1516       269.1516       31888.064      31888.064      2338.1363      2338.1363    
     14000  -13492.031     -13492.031     -13562.623     -13562.623      273.20116      273.20116      31929.131      31929.131     -679.00951     -679.00951    
Loop time of 604.557 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.932 hours/ns, 1.654 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    | 603.96     | 603.96     | 603.96     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1118     | 0.1118     | 0.1118     |   0.0 |  0.02
Output  | 0.00016617 | 0.00016617 | 0.00016617 |   0.0 |  0.00
Modify  | 0.41477    | 0.41477    | 0.41477    |   0.0 |  0.07
Other   |            | 0.06732    |            |       |  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:       270490 ave      270490 max      270490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270490
Ave neighs/atom = 135.245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.425639392027, Press = -2.29013601157658
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  -13492.031     -13492.031     -13562.623     -13562.623      273.20116      273.20116      31929.131      31929.131     -679.00951     -679.00951    
     15000  -13496.165     -13496.165     -13562.222     -13562.222      255.64988      255.64988      31923.933      31923.933     -345.29997     -345.29997    
Loop time of 600.864 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.907 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    | 600.27     | 600.27     | 600.27     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11205    | 0.11205    | 0.11205    |   0.0 |  0.02
Output  | 0.00016693 | 0.00016693 | 0.00016693 |   0.0 |  0.00
Modify  | 0.4169     | 0.4169     | 0.4169     |   0.0 |  0.07
Other   |            | 0.06685    |            |       |  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:       270458 ave      270458 max      270458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270458
Ave neighs/atom = 135.229
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.181007474171, Press = 4.40561449878392
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  -13496.165     -13496.165     -13562.222     -13562.222      255.64988      255.64988      31923.933      31923.933     -345.29997     -345.29997    
     16000  -13490.095     -13490.095     -13559.298     -13559.298      267.82141      267.82141      31901.419      31901.419      1783.7773      1783.7773    
Loop time of 596.836 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.788 hours/ns, 1.676 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    | 596.25     | 596.25     | 596.25     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10997    | 0.10997    | 0.10997    |   0.0 |  0.02
Output  | 0.00020244 | 0.00020244 | 0.00020244 |   0.0 |  0.00
Modify  | 0.41123    | 0.41123    | 0.41123    |   0.0 |  0.07
Other   |            | 0.06652    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4474 ave        4474 max        4474 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:       270136 ave      270136 max      270136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270136
Ave neighs/atom = 135.068
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.128648142878, Press = 3.17171658927544
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  -13490.095     -13490.095     -13559.298     -13559.298      267.82141      267.82141      31901.419      31901.419      1783.7773      1783.7773    
     17000  -13493.422     -13493.422     -13561.491     -13561.491      263.43512      263.43512      31882.941      31882.941      2982.288       2982.288     
Loop time of 595.249 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.347 hours/ns, 1.680 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    | 594.67     | 594.67     | 594.67     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10973    | 0.10973    | 0.10973    |   0.0 |  0.02
Output  | 0.00016911 | 0.00016911 | 0.00016911 |   0.0 |  0.00
Modify  | 0.40486    | 0.40486    | 0.40486    |   0.0 |  0.07
Other   |            | 0.06675    |            |       |  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:       270120 ave      270120 max      270120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270120
Ave neighs/atom = 135.06
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.323255475113, Press = 0.542680893302552
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  -13493.422     -13493.422     -13561.491     -13561.491      263.43512      263.43512      31882.941      31882.941      2982.288       2982.288     
     18000  -13490.372     -13490.372     -13561.105     -13561.105      273.74613      273.74613      31903.47       31903.47       1111.2965      1111.2965    
Loop time of 598.812 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.337 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    | 598.23     | 598.23     | 598.23     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10894    | 0.10894    | 0.10894    |   0.0 |  0.02
Output  | 0.00020154 | 0.00020154 | 0.00020154 |   0.0 |  0.00
Modify  | 0.40719    | 0.40719    | 0.40719    |   0.0 |  0.07
Other   |            | 0.0661     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4486 ave        4486 max        4486 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:       270384 ave      270384 max      270384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270384
Ave neighs/atom = 135.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.407275830225, Press = -2.04802841819194
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  -13490.372     -13490.372     -13561.105     -13561.105      273.74613      273.74613      31903.47       31903.47       1111.2965      1111.2965    
     19000  -13493.674     -13493.674     -13562.32      -13562.32       265.66577      265.66577      31943.375      31943.375     -2009.3175     -2009.3175    
Loop time of 599.087 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.413 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    | 598.5      | 598.5      | 598.5      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11221    | 0.11221    | 0.11221    |   0.0 |  0.02
Output  | 0.00016754 | 0.00016754 | 0.00016754 |   0.0 |  0.00
Modify  | 0.40989    | 0.40989    | 0.40989    |   0.0 |  0.07
Other   |            | 0.06664    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4528 ave        4528 max        4528 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:       270306 ave      270306 max      270306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270306
Ave neighs/atom = 135.153
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.490307843834, Press = -2.52054258126724
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  -13493.674     -13493.674     -13562.32      -13562.32       265.66577      265.66577      31943.375      31943.375     -2009.3175     -2009.3175    
     20000  -13492.019     -13492.019     -13565.29      -13565.29       283.56773      283.56773      31976.892      31976.892     -4554.0327     -4554.0327    
Loop time of 598.353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.209 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    | 597.77     | 597.77     | 597.77     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1088     | 0.1088     | 0.1088     |   0.0 |  0.02
Output  | 0.0002022  | 0.0002022  | 0.0002022  |   0.0 |  0.00
Modify  | 0.40725    | 0.40725    | 0.40725    |   0.0 |  0.07
Other   |            | 0.06609    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4398 ave        4398 max        4398 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:       270160 ave      270160 max      270160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270160
Ave neighs/atom = 135.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.476501915401, Press = -0.0122978222804158
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  -13492.019     -13492.019     -13565.29      -13565.29       283.56773      283.56773      31976.892      31976.892     -4554.0327     -4554.0327    
     21000  -13494.982     -13494.982     -13564.663     -13564.663      269.67264      269.67264      31940.439      31940.439     -1591.2556     -1591.2556    
Loop time of 596.067 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.574 hours/ns, 1.678 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    | 595.49     | 595.49     | 595.49     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1084     | 0.1084     | 0.1084     |   0.0 |  0.02
Output  | 0.00022569 | 0.00022569 | 0.00022569 |   0.0 |  0.00
Modify  | 0.40222    | 0.40222    | 0.40222    |   0.0 |  0.07
Other   |            | 0.06534    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4439 ave        4439 max        4439 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:       270202 ave      270202 max      270202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270202
Ave neighs/atom = 135.101
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 = 273.40235071157, Press = 2.65523977177918
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  -13494.982     -13494.982     -13564.663     -13564.663      269.67264      269.67264      31940.439      31940.439     -1591.2556     -1591.2556    
     22000  -13493.437     -13493.437     -13560.076     -13560.076      257.90068      257.90068      31898.865      31898.865      1639.6764      1639.6764    
Loop time of 595.008 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.280 hours/ns, 1.681 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    | 594.43     | 594.43     | 594.43     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10906    | 0.10906    | 0.10906    |   0.0 |  0.02
Output  | 0.00016729 | 0.00016729 | 0.00016729 |   0.0 |  0.00
Modify  | 0.40412    | 0.40412    | 0.40412    |   0.0 |  0.07
Other   |            | 0.06574    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4485 ave        4485 max        4485 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:       270356 ave      270356 max      270356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270356
Ave neighs/atom = 135.178
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.36873597008, Press = 3.4370675034437
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  -13493.437     -13493.437     -13560.076     -13560.076      257.90068      257.90068      31898.865      31898.865      1639.6764      1639.6764    
     23000  -13488.756     -13488.756     -13561.45      -13561.45       281.33148      281.33148      31887.421      31887.421      2877.2129      2877.2129    
Loop time of 596.903 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.806 hours/ns, 1.675 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    | 596.32     | 596.32     | 596.32     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11023    | 0.11023    | 0.11023    |   0.0 |  0.02
Output  | 0.00016654 | 0.00016654 | 0.00016654 |   0.0 |  0.00
Modify  | 0.40915    | 0.40915    | 0.40915    |   0.0 |  0.07
Other   |            | 0.06612    |            |       |  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:       270308 ave      270308 max      270308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270308
Ave neighs/atom = 135.154
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.432624695635, Press = 0.207316605491392
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   
     23000  -13488.756     -13488.756     -13561.45      -13561.45       281.33148      281.33148      31887.421      31887.421      2877.2129      2877.2129    
     24000  -13493.319     -13493.319     -13561.356     -13561.356      263.3106       263.3106       31916.332      31916.332      448.03061      448.03061    
Loop time of 601.683 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 167.134 hours/ns, 1.662 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    | 601.1      | 601.1      | 601.1      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1102     | 0.1102     | 0.1102     |   0.0 |  0.02
Output  | 0.00016887 | 0.00016887 | 0.00016887 |   0.0 |  0.00
Modify  | 0.40854    | 0.40854    | 0.40854    |   0.0 |  0.07
Other   |            | 0.06656    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4492 ave        4492 max        4492 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:       270522 ave      270522 max      270522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270522
Ave neighs/atom = 135.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.519234952871, Press = -1.21777129550707
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   
     24000  -13493.319     -13493.319     -13561.356     -13561.356      263.3106       263.3106       31916.332      31916.332      448.03061      448.03061    
     25000  -13493.461     -13493.461     -13560.374     -13560.374      258.95916      258.95916      31898.409      31898.409      1954.5547      1954.5547    
Loop time of 599.825 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.618 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    | 599.24     | 599.24     | 599.24     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10902    | 0.10902    | 0.10902    |   0.0 |  0.02
Output  | 0.00016499 | 0.00016499 | 0.00016499 |   0.0 |  0.00
Modify  | 0.41068    | 0.41068    | 0.41068    |   0.0 |  0.07
Other   |            | 0.06612    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4422 ave        4422 max        4422 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:       270362 ave      270362 max      270362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270362
Ave neighs/atom = 135.181
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.501269334907, Press = 0.212637900767792
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   
     25000  -13493.461     -13493.461     -13560.374     -13560.374      258.95916      258.95916      31898.409      31898.409      1954.5547      1954.5547    
     26000  -13488.465     -13488.465     -13562.057     -13562.057      284.80754      284.80754      31924.069      31924.069     -207.64197     -207.64197    
Loop time of 600.788 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.886 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    | 600.2      | 600.2      | 600.2      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11012    | 0.11012    | 0.11012    |   0.0 |  0.02
Output  | 0.000169   | 0.000169   | 0.000169   |   0.0 |  0.00
Modify  | 0.40956    | 0.40956    | 0.40956    |   0.0 |  0.07
Other   |            | 0.06629    |            |       |  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:       270304 ave      270304 max      270304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270304
Ave neighs/atom = 135.152
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 = 273.560442713555, Press = -0.992957591732318
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  -13488.465     -13488.465     -13562.057     -13562.057      284.80754      284.80754      31924.069      31924.069     -207.64197     -207.64197    
     27000  -13492.952     -13492.952     -13561.975     -13561.975      267.12642      267.12642      31948.303      31948.303     -2211.3919     -2211.3919    
Loop time of 595.875 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.521 hours/ns, 1.678 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    | 595.3      | 595.3      | 595.3      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1086     | 0.1086     | 0.1086     |   0.0 |  0.02
Output  | 0.000177   | 0.000177   | 0.000177   |   0.0 |  0.00
Modify  | 0.40379    | 0.40379    | 0.40379    |   0.0 |  0.07
Other   |            | 0.0657     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4426 ave        4426 max        4426 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:       270304 ave      270304 max      270304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270304
Ave neighs/atom = 135.152
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 = 273.575260127158, Press = -0.448356850444355
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   
     27000  -13492.952     -13492.952     -13561.975     -13561.975      267.12642      267.12642      31948.303      31948.303     -2211.3919     -2211.3919    
     28000  -13491.996     -13491.996     -13562.255     -13562.255      271.90697      271.90697      31957.83       31957.83      -2738.864      -2738.864     
Loop time of 599.284 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.468 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    | 598.7      | 598.7      | 598.7      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10886    | 0.10886    | 0.10886    |   0.0 |  0.02
Output  | 0.0002135  | 0.0002135  | 0.0002135  |   0.0 |  0.00
Modify  | 0.40824    | 0.40824    | 0.40824    |   0.0 |  0.07
Other   |            | 0.06638    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4431 ave        4431 max        4431 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 = 273.566055523147, Press = 1.39407052433771
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   
     28000  -13491.996     -13491.996     -13562.255     -13562.255      271.90697      271.90697      31957.83       31957.83      -2738.864      -2738.864     
     29000  -13494.223     -13494.223     -13565.618     -13565.618      276.30814      276.30814      31927.94       31927.94      -1109.3044     -1109.3044    
Loop time of 600.371 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.770 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    | 599.78     | 599.78     | 599.78     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11056    | 0.11056    | 0.11056    |   0.0 |  0.02
Output  | 0.00016928 | 0.00016928 | 0.00016928 |   0.0 |  0.00
Modify  | 0.41662    | 0.41662    | 0.41662    |   0.0 |  0.07
Other   |            | 0.06641    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4398 ave        4398 max        4398 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:       270342 ave      270342 max      270342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270342
Ave neighs/atom = 135.171
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 = 273.57686570009, Press = 2.40904608904847
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   
     29000  -13494.223     -13494.223     -13565.618     -13565.618      276.30814      276.30814      31927.94       31927.94      -1109.3044     -1109.3044    
     30000  -13492.763     -13492.763     -13565.43      -13565.43       281.2292       281.2292       31916.826      31916.826      52.625667      52.625667    
Loop time of 597.808 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 166.058 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    | 597.22     | 597.22     | 597.22     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10976    | 0.10976    | 0.10976    |   0.0 |  0.02
Output  | 0.00021105 | 0.00021105 | 0.00021105 |   0.0 |  0.00
Modify  | 0.40911    | 0.40911    | 0.40911    |   0.0 |  0.07
Other   |            | 0.06675    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4446 ave        4446 max        4446 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:       270430 ave      270430 max      270430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270430
Ave neighs/atom = 135.215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.570312155976, Press = 1.14093934116797
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   
     30000  -13492.763     -13492.763     -13565.43      -13565.43       281.2292       281.2292       31916.826      31916.826      52.625667      52.625667    
     31000  -13488.278     -13488.278     -13562.201     -13562.201      286.09085      286.09085      31909.754      31909.754      1051.514       1051.514     
Loop time of 604.733 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.981 hours/ns, 1.654 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    | 604.14     | 604.14     | 604.14     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1101     | 0.1101     | 0.1101     |   0.0 |  0.02
Output  | 0.00022734 | 0.00022734 | 0.00022734 |   0.0 |  0.00
Modify  | 0.41912    | 0.41912    | 0.41912    |   0.0 |  0.07
Other   |            | 0.06703    |            |       |  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:       270616 ave      270616 max      270616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270616
Ave neighs/atom = 135.308
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.623422547687, Press = 0.402661997858583
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   
     31000  -13488.278     -13488.278     -13562.201     -13562.201      286.09085      286.09085      31909.754      31909.754      1051.514       1051.514     
     32000  -13494.565     -13494.565     -13563.11      -13563.11       265.27512      265.27512      31880.959      31880.959      2916.1605      2916.1605    
Loop time of 599.841 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.622 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    | 599.26     | 599.26     | 599.26     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10955    | 0.10955    | 0.10955    |   0.0 |  0.02
Output  | 0.00019976 | 0.00019976 | 0.00019976 |   0.0 |  0.00
Modify  | 0.408      | 0.408      | 0.408      |   0.0 |  0.07
Other   |            | 0.06661    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4450 ave        4450 max        4450 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:       270528 ave      270528 max      270528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270528
Ave neighs/atom = 135.264
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.642875970396, Press = -0.704138843831531
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   
     32000  -13494.565     -13494.565     -13563.11      -13563.11       265.27512      265.27512      31880.959      31880.959      2916.1605      2916.1605    
     33000  -13491.1       -13491.1       -13561.947     -13561.947      274.1862       274.1862       31945.678      31945.678     -1978.7936     -1978.7936    
Loop time of 597.874 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 166.076 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    | 597.29     | 597.29     | 597.29     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10884    | 0.10884    | 0.10884    |   0.0 |  0.02
Output  | 0.00017019 | 0.00017019 | 0.00017019 |   0.0 |  0.00
Modify  | 0.41033    | 0.41033    | 0.41033    |   0.0 |  0.07
Other   |            | 0.06646    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4453 ave        4453 max        4453 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:       270576 ave      270576 max      270576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270576
Ave neighs/atom = 135.288
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 = 273.71120984109, Press = -3.6014096360155
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   
     33000  -13491.1       -13491.1       -13561.947     -13561.947      274.1862       274.1862       31945.678      31945.678     -1978.7936     -1978.7936    
     34000  -13493.729     -13493.729     -13562.756     -13562.756      267.13852      267.13852      31950.44       31950.44      -2490.257      -2490.257     
Loop time of 602.446 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.346 hours/ns, 1.660 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    | 601.86     | 601.86     | 601.86     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10873    | 0.10873    | 0.10873    |   0.0 |  0.02
Output  | 0.000173   | 0.000173   | 0.000173   |   0.0 |  0.00
Modify  | 0.4146     | 0.4146     | 0.4146     |   0.0 |  0.07
Other   |            | 0.06625    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4396 ave        4396 max        4396 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:       270236 ave      270236 max      270236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270236
Ave neighs/atom = 135.118
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.694780827418, Press = 0.772774744378917
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   
     34000  -13493.729     -13493.729     -13562.756     -13562.756      267.13852      267.13852      31950.44       31950.44      -2490.257      -2490.257     
     35000  -13491.377     -13491.377     -13564.908     -13564.908      284.57113      284.57113      31927.11       31927.11      -637.28387     -637.28387    
Loop time of 602.666 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.407 hours/ns, 1.659 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    | 602.08     | 602.08     | 602.08     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10951    | 0.10951    | 0.10951    |   0.0 |  0.02
Output  | 0.0001664  | 0.0001664  | 0.0001664  |   0.0 |  0.00
Modify  | 0.41331    | 0.41331    | 0.41331    |   0.0 |  0.07
Other   |            | 0.06687    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4414 ave        4414 max        4414 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:       270194 ave      270194 max      270194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270194
Ave neighs/atom = 135.097
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.684707521996, Press = 1.70265113180001
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   
     35000  -13491.377     -13491.377     -13564.908     -13564.908      284.57113      284.57113      31927.11       31927.11      -637.28387     -637.28387    
     36000  -13493.29      -13493.29      -13565.223     -13565.223      278.38573      278.38573      31904.89       31904.89       877.00247      877.00247    
Loop time of 601.604 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 167.112 hours/ns, 1.662 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    | 601.02     | 601.02     | 601.02     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10948    | 0.10948    | 0.10948    |   0.0 |  0.02
Output  | 0.00020783 | 0.00020783 | 0.00020783 |   0.0 |  0.00
Modify  | 0.41246    | 0.41246    | 0.41246    |   0.0 |  0.07
Other   |            | 0.06632    |            |       |  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:       270512 ave      270512 max      270512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270512
Ave neighs/atom = 135.256
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.645517141168, Press = 1.34347964290325
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   
     36000  -13493.29      -13493.29      -13565.223     -13565.223      278.38573      278.38573      31904.89       31904.89       877.00247      877.00247    
     37000  -13492.15      -13492.15      -13564.233     -13564.233      278.96571      278.96571      31924.444      31924.444     -336.05995     -336.05995    
Loop time of 602.886 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.468 hours/ns, 1.659 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    | 602.29     | 602.29     | 602.29     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11056    | 0.11056    | 0.11056    |   0.0 |  0.02
Output  | 0.00016431 | 0.00016431 | 0.00016431 |   0.0 |  0.00
Modify  | 0.4147     | 0.4147     | 0.4147     |   0.0 |  0.07
Other   |            | 0.06645    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4453 ave        4453 max        4453 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 = 273.611195132537, Press = 0.392750069201015
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   
     37000  -13492.15      -13492.15      -13564.233     -13564.233      278.96571      278.96571      31924.444      31924.444     -336.05995     -336.05995    
     38000  -13492.812     -13492.812     -13561.078     -13561.078      264.19816      264.19816      31942.149      31942.149     -1594.1165     -1594.1165    
Loop time of 600.922 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.923 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    | 600.33     | 600.33     | 600.33     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10979    | 0.10979    | 0.10979    |   0.0 |  0.02
Output  | 0.00016439 | 0.00016439 | 0.00016439 |   0.0 |  0.00
Modify  | 0.41173    | 0.41173    | 0.41173    |   0.0 |  0.07
Other   |            | 0.06763    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4454 ave        4454 max        4454 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:       270612 ave      270612 max      270612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270612
Ave neighs/atom = 135.306
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.512892190673, Press = 0.563188437957472
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   
     38000  -13492.812     -13492.812     -13561.078     -13561.078      264.19816      264.19816      31942.149      31942.149     -1594.1165     -1594.1165    
     39000  -13495.372     -13495.372     -13564.006     -13564.006      265.62111      265.62111      31923.939      31923.939     -552.52669     -552.52669    
Loop time of 598.483 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.245 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    | 597.9      | 597.9      | 597.9      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10788    | 0.10788    | 0.10788    |   0.0 |  0.02
Output  | 0.0001679  | 0.0001679  | 0.0001679  |   0.0 |  0.00
Modify  | 0.40414    | 0.40414    | 0.40414    |   0.0 |  0.07
Other   |            | 0.06636    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4395 ave        4395 max        4395 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:       270136 ave      270136 max      270136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270136
Ave neighs/atom = 135.068
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.468833967976, Press = 1.92223706653884
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   
     39000  -13495.372     -13495.372     -13564.006     -13564.006      265.62111      265.62111      31923.939      31923.939     -552.52669     -552.52669    
     40000  -13491.023     -13491.023     -13564.22      -13564.22       283.28232      283.28232      31890.712      31890.712      2338.5019      2338.5019    
Loop time of 598.44 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.233 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    | 597.86     | 597.86     | 597.86     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10834    | 0.10834    | 0.10834    |   0.0 |  0.02
Output  | 0.00016457 | 0.00016457 | 0.00016457 |   0.0 |  0.00
Modify  | 0.40875    | 0.40875    | 0.40875    |   0.0 |  0.07
Other   |            | 0.06617    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4431 ave        4431 max        4431 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:       270374 ave      270374 max      270374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270374
Ave neighs/atom = 135.187
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.436581053815, Press = 1.90782231586313
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   
     40000  -13491.023     -13491.023     -13564.22      -13564.22       283.28232      283.28232      31890.712      31890.712      2338.5019      2338.5019    
     41000  -13495.029     -13495.029     -13563.051     -13563.051      263.25231      263.25231      31878.197      31878.197      3267.9153      3267.9153    
Loop time of 595.492 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.145 ns/day, 165.415 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    | 594.91     | 594.91     | 594.91     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10894    | 0.10894    | 0.10894    |   0.0 |  0.02
Output  | 0.00024709 | 0.00024709 | 0.00024709 |   0.0 |  0.00
Modify  | 0.40569    | 0.40569    | 0.40569    |   0.0 |  0.07
Other   |            | 0.06565    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4480 ave        4480 max        4480 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:       270614 ave      270614 max      270614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270614
Ave neighs/atom = 135.307
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.385400246736, Press = 0.38044279131583
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   
     41000  -13495.029     -13495.029     -13563.051     -13563.051      263.25231      263.25231      31878.197      31878.197      3267.9153      3267.9153    
     42000  -13491.891     -13491.891     -13561.988     -13561.988      271.28         271.28         31913.194      31913.194      577.67102      577.67102    
Loop time of 591.397 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.146 ns/day, 164.277 hours/ns, 1.691 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    | 590.82     | 590.82     | 590.82     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10809    | 0.10809    | 0.10809    |   0.0 |  0.02
Output  | 0.00016666 | 0.00016666 | 0.00016666 |   0.0 |  0.00
Modify  | 0.40458    | 0.40458    | 0.40458    |   0.0 |  0.07
Other   |            | 0.06576    |            |       |  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:       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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31919.5346115008

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0