# 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 3.4419521689414982*${_u_distance}
variable latticeconst_converted equal 3.4419521689414982*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.4419521689415
Lattice spacing in x,y,z = 3.4419522 3.4419522 3.4419522
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.419522 34.419522 34.419522)
  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 (34.419522 34.419522 34.419522)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

kim interactions Li
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_FuemmelerVita_2023_Li__MO_386038428339_000
pair_coeff * * Li
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 40776.9268957422    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 40776.9268957422/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 40776.9268957422/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 40776.9268957422/(1*1*${_u_distance})
variable      V0_metal equal 40776.9268957422/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 40776.9268957422*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 40776.9268957422 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_386038428339_000#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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -3721.4067     -3721.4067     -3797.1541     -3797.1541      293.15         293.15         40776.927      40776.927      1984.1416      1984.1416    
      1000  -3643.2685     -3643.2685     -3719.4104     -3719.4104      294.67734      294.67734      42011.07       42011.07      -351.82391     -351.82391    
Loop time of 127.9 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.676 ns/day, 35.528 hours/ns, 7.819 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.83     | 126.83     | 126.83     |   0.0 | 99.16
Neigh   | 0.48078    | 0.48078    | 0.48078    |   0.0 |  0.38
Comm    | 0.11136    | 0.11136    | 0.11136    |   0.0 |  0.09
Output  | 0.00029349 | 0.00029349 | 0.00029349 |   0.0 |  0.00
Modify  | 0.41424    | 0.41424    | 0.41424    |   0.0 |  0.32
Other   |            | 0.06194    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3807 ave        3807 max        3807 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:       127040 ave      127040 max      127040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127040
Ave neighs/atom = 63.52
Neighbor list builds = 18
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -3643.2685     -3643.2685     -3719.4104     -3719.4104      294.67734      294.67734      42011.07       42011.07      -351.82391     -351.82391    
      2000  -3643.9558     -3643.9558     -3720.207      -3720.207       295.0999       295.0999       41957.04       41957.04      -163.55631     -163.55631    
Loop time of 124.386 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.695 ns/day, 34.552 hours/ns, 8.039 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.21     | 123.21     | 123.21     |   0.0 | 99.06
Neigh   | 0.58862    | 0.58862    | 0.58862    |   0.0 |  0.47
Comm    | 0.11229    | 0.11229    | 0.11229    |   0.0 |  0.09
Output  | 0.00024364 | 0.00024364 | 0.00024364 |   0.0 |  0.00
Modify  | 0.41237    | 0.41237    | 0.41237    |   0.0 |  0.33
Other   |            | 0.06165    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3817 ave        3817 max        3817 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:       126822 ave      126822 max      126822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126822
Ave neighs/atom = 63.411
Neighbor list builds = 22
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -3643.9558     -3643.9558     -3720.207      -3720.207       295.0999       295.0999       41957.04       41957.04      -163.55631     -163.55631    
      3000  -3643.1719     -3643.1719     -3719.4828     -3719.4828      295.3311       295.3311       41815.676      41815.676      373.73385      373.73385    
Loop time of 111.632 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.774 ns/day, 31.009 hours/ns, 8.958 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    | 110.62     | 110.62     | 110.62     |   0.0 | 99.09
Neigh   | 0.52128    | 0.52128    | 0.52128    |   0.0 |  0.47
Comm    | 0.097175   | 0.097175   | 0.097175   |   0.0 |  0.09
Output  | 0.00021035 | 0.00021035 | 0.00021035 |   0.0 |  0.00
Modify  | 0.3356     | 0.3356     | 0.3356     |   0.0 |  0.30
Other   |            | 0.05682    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3804 ave        3804 max        3804 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:       127344 ave      127344 max      127344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127344
Ave neighs/atom = 63.672
Neighbor list builds = 21
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -3643.1719     -3643.1719     -3719.4828     -3719.4828      295.3311       295.3311       41815.676      41815.676      373.73385      373.73385    
      4000  -3643.6319     -3643.6319     -3719.1202     -3719.1202      292.14757      292.14757      41906.019      41906.019      10.385943      10.385943    
Loop time of 117.66 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.734 ns/day, 32.683 hours/ns, 8.499 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.56     | 116.56     | 116.56     |   0.0 | 99.07
Neigh   | 0.56243    | 0.56243    | 0.56243    |   0.0 |  0.48
Comm    | 0.10302    | 0.10302    | 0.10302    |   0.0 |  0.09
Output  | 0.00025161 | 0.00025161 | 0.00025161 |   0.0 |  0.00
Modify  | 0.37209    | 0.37209    | 0.37209    |   0.0 |  0.32
Other   |            | 0.05974    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3798 ave        3798 max        3798 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:       127268 ave      127268 max      127268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127268
Ave neighs/atom = 63.634
Neighbor list builds = 22
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -3643.6319     -3643.6319     -3719.1202     -3719.1202      292.14757      292.14757      41906.019      41906.019      10.385943      10.385943    
      5000  -3644.1678     -3644.1678     -3719.1024     -3719.1024      290.00454      290.00454      42120.862      42120.862     -620.33892     -620.33892    
Loop time of 124.745 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.693 ns/day, 34.651 hours/ns, 8.016 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.57     | 123.57     | 123.57     |   0.0 | 99.06
Neigh   | 0.58095    | 0.58095    | 0.58095    |   0.0 |  0.47
Comm    | 0.10931    | 0.10931    | 0.10931    |   0.0 |  0.09
Output  | 0.0001684  | 0.0001684  | 0.0001684  |   0.0 |  0.00
Modify  | 0.42455    | 0.42455    | 0.42455    |   0.0 |  0.34
Other   |            | 0.06295    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3792 ave        3792 max        3792 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:       126670 ave      126670 max      126670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126670
Ave neighs/atom = 63.335
Neighbor list builds = 22
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 = 292.908594436048, Press = -680.259353588255
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -3644.1678     -3644.1678     -3719.1024     -3719.1024      290.00454      290.00454      42120.862      42120.862     -620.33892     -620.33892    
      6000  -3642.6488     -3642.6488     -3718.5337     -3718.5337      293.68232      293.68232      41832.749      41832.749      290.22432      290.22432    
Loop time of 125.08 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.691 ns/day, 34.744 hours/ns, 7.995 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.86     | 123.86     | 123.86     |   0.0 | 99.03
Neigh   | 0.5899     | 0.5899     | 0.5899     |   0.0 |  0.47
Comm    | 0.11206    | 0.11206    | 0.11206    |   0.0 |  0.09
Output  | 0.0001684  | 0.0001684  | 0.0001684  |   0.0 |  0.00
Modify  | 0.45139    | 0.45139    | 0.45139    |   0.0 |  0.36
Other   |            | 0.06256    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3697 ave        3697 max        3697 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:       127372 ave      127372 max      127372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127372
Ave neighs/atom = 63.686
Neighbor list builds = 22
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 = 293.563520467172, Press = -69.2110966890384
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -3642.6488     -3642.6488     -3718.5337     -3718.5337      293.68232      293.68232      41832.749      41832.749      290.22432      290.22432    
      7000  -3644.0222     -3644.0222     -3717.9612     -3717.9612      286.15182      286.15182      41782.853      41782.853      459.68759      459.68759    
Loop time of 125.067 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.691 ns/day, 34.741 hours/ns, 7.996 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.88     | 123.88     | 123.88     |   0.0 | 99.05
Neigh   | 0.55839    | 0.55839    | 0.55839    |   0.0 |  0.45
Comm    | 0.10953    | 0.10953    | 0.10953    |   0.0 |  0.09
Output  | 0.00017056 | 0.00017056 | 0.00017056 |   0.0 |  0.00
Modify  | 0.45137    | 0.45137    | 0.45137    |   0.0 |  0.36
Other   |            | 0.06318    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3834 ave        3834 max        3834 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:       127454 ave      127454 max      127454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127454
Ave neighs/atom = 63.727
Neighbor list builds = 21
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 = 294.366993676245, Press = -9.04504943641664
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -3644.0222     -3644.0222     -3717.9612     -3717.9612      286.15182      286.15182      41782.853      41782.853      459.68759      459.68759    
      8000  -3640.7042     -3640.7042     -3720.0591     -3720.0591      307.11182      307.11182      42011.658      42011.658     -201.81486     -201.81486    
Loop time of 125.072 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.691 ns/day, 34.742 hours/ns, 7.995 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.85     | 123.85     | 123.85     |   0.0 | 99.02
Neigh   | 0.59068    | 0.59068    | 0.59068    |   0.0 |  0.47
Comm    | 0.11173    | 0.11173    | 0.11173    |   0.0 |  0.09
Output  | 0.00016897 | 0.00016897 | 0.00016897 |   0.0 |  0.00
Modify  | 0.45848    | 0.45848    | 0.45848    |   0.0 |  0.37
Other   |            | 0.06364    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3796 ave        3796 max        3796 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:       126988 ave      126988 max      126988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126988
Ave neighs/atom = 63.494
Neighbor list builds = 22
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 = 294.21970003117, Press = -3.92282862508523
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -3640.7042     -3640.7042     -3720.0591     -3720.0591      307.11182      307.11182      42011.658      42011.658     -201.81486     -201.81486    
      9000  -3644.7842     -3644.7842     -3720.0587     -3720.0587      291.32018      291.32018      41873.407      41873.407      28.155376      28.155376    
Loop time of 125.141 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.690 ns/day, 34.761 hours/ns, 7.991 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.93     | 123.93     | 123.93     |   0.0 | 99.03
Neigh   | 0.58426    | 0.58426    | 0.58426    |   0.0 |  0.47
Comm    | 0.11056    | 0.11056    | 0.11056    |   0.0 |  0.09
Output  | 0.00024875 | 0.00024875 | 0.00024875 |   0.0 |  0.00
Modify  | 0.45026    | 0.45026    | 0.45026    |   0.0 |  0.36
Other   |            | 0.06324    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3830 ave        3830 max        3830 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:       127198 ave      127198 max      127198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127198
Ave neighs/atom = 63.599
Neighbor list builds = 22
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 = 294.025564806435, Press = -9.5441143580555
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -3644.7842     -3644.7842     -3720.0587     -3720.0587      291.32018      291.32018      41873.407      41873.407      28.155376      28.155376    
     10000  -3643.1634     -3643.1634     -3719.4045     -3719.4045      295.06078      295.06078      41811.294      41811.294      325.96513      325.96513    
Loop time of 125.12 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.691 ns/day, 34.755 hours/ns, 7.992 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.91     | 123.91     | 123.91     |   0.0 | 99.03
Neigh   | 0.58602    | 0.58602    | 0.58602    |   0.0 |  0.47
Comm    | 0.1106     | 0.1106     | 0.1106     |   0.0 |  0.09
Output  | 0.00020875 | 0.00020875 | 0.00020875 |   0.0 |  0.00
Modify  | 0.44989    | 0.44989    | 0.44989    |   0.0 |  0.36
Other   |            | 0.06313    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3826 ave        3826 max        3826 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:       127342 ave      127342 max      127342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127342
Ave neighs/atom = 63.671
Neighbor list builds = 22
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 = 293.641866210515, Press = -4.42909683565482
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -3643.1634     -3643.1634     -3719.4045     -3719.4045      295.06078      295.06078      41811.294      41811.294      325.96513      325.96513    
     11000  -3644.4403     -3644.4403     -3720.3992     -3720.3992      293.96872      293.96872      42260.497      42260.497     -1086.6691     -1086.6691    
Loop time of 125.104 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.691 ns/day, 34.751 hours/ns, 7.993 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.89     | 123.89     | 123.89     |   0.0 | 99.03
Neigh   | 0.58668    | 0.58668    | 0.58668    |   0.0 |  0.47
Comm    | 0.11273    | 0.11273    | 0.11273    |   0.0 |  0.09
Output  | 0.00017076 | 0.00017076 | 0.00017076 |   0.0 |  0.00
Modify  | 0.45376    | 0.45376    | 0.45376    |   0.0 |  0.36
Other   |            | 0.0636     |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3779 ave        3779 max        3779 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:       126596 ave      126596 max      126596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126596
Ave neighs/atom = 63.298
Neighbor list builds = 22
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 = 293.53149950523, Press = -8.30299067697802
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -3644.4403     -3644.4403     -3720.3992     -3720.3992      293.96872      293.96872      42260.497      42260.497     -1086.6691     -1086.6691    
     12000  -3641.7105     -3641.7105     -3718.5089     -3718.5089      297.21763      297.21763      41857.358      41857.358      184.06441      184.06441    
Loop time of 118.193 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.731 ns/day, 32.831 hours/ns, 8.461 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.04     | 117.04     | 117.04     |   0.0 | 99.03
Neigh   | 0.58965    | 0.58965    | 0.58965    |   0.0 |  0.50
Comm    | 0.10278    | 0.10278    | 0.10278    |   0.0 |  0.09
Output  | 0.00016863 | 0.00016863 | 0.00016863 |   0.0 |  0.00
Modify  | 0.39624    | 0.39624    | 0.39624    |   0.0 |  0.34
Other   |            | 0.05948    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3781 ave        3781 max        3781 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:       127264 ave      127264 max      127264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127264
Ave neighs/atom = 63.632
Neighbor list builds = 23
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 = 293.659090925142, Press = -10.6330052368348
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -3641.7105     -3641.7105     -3718.5089     -3718.5089      297.21763      297.21763      41857.358      41857.358      184.06441      184.06441    
     13000  -3645.9629     -3645.9629     -3721.6711     -3721.6711      292.99854      292.99854      41758.536      41758.536      402.73995      402.73995    
Loop time of 111.453 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.775 ns/day, 30.959 hours/ns, 8.972 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.4      | 110.4      | 110.4      |   0.0 | 99.06
Neigh   | 0.54211    | 0.54211    | 0.54211    |   0.0 |  0.49
Comm    | 0.097323   | 0.097323   | 0.097323   |   0.0 |  0.09
Output  | 0.00016858 | 0.00016858 | 0.00016858 |   0.0 |  0.00
Modify  | 0.35333    | 0.35333    | 0.35333    |   0.0 |  0.32
Other   |            | 0.05704    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3839 ave        3839 max        3839 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:       127298 ave      127298 max      127298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127298
Ave neighs/atom = 63.649
Neighbor list builds = 22
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 = 293.611044771036, Press = -0.807010355676873
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -3645.9629     -3645.9629     -3721.6711     -3721.6711      292.99854      292.99854      41758.536      41758.536      402.73995      402.73995    
     14000  -3644.2444     -3644.2444     -3719.6459     -3719.6459      291.81157      291.81157      42001.987      42001.987     -309.31053     -309.31053    
Loop time of 111.209 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.777 ns/day, 30.891 hours/ns, 8.992 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.16     | 110.16     | 110.16     |   0.0 | 99.06
Neigh   | 0.54088    | 0.54088    | 0.54088    |   0.0 |  0.49
Comm    | 0.096924   | 0.096924   | 0.096924   |   0.0 |  0.09
Output  | 0.00017043 | 0.00017043 | 0.00017043 |   0.0 |  0.00
Modify  | 0.35266    | 0.35266    | 0.35266    |   0.0 |  0.32
Other   |            | 0.05692    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3831 ave        3831 max        3831 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:       126918 ave      126918 max      126918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126918
Ave neighs/atom = 63.459
Neighbor list builds = 22
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 = 293.649407563484, Press = -4.26531684890005
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -3644.2444     -3644.2444     -3719.6459     -3719.6459      291.81157      291.81157      42001.987      42001.987     -309.31053     -309.31053    
     15000  -3644.5215     -3644.5215     -3718.0767     -3718.0767      284.66632      284.66632      41939.023      41939.023     -103.64246     -103.64246    
Loop time of 115.474 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.748 ns/day, 32.076 hours/ns, 8.660 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    | 114.37     | 114.37     | 114.37     |   0.0 | 99.05
Neigh   | 0.55601    | 0.55601    | 0.55601    |   0.0 |  0.48
Comm    | 0.10172    | 0.10172    | 0.10172    |   0.0 |  0.09
Output  | 0.00017032 | 0.00017032 | 0.00017032 |   0.0 |  0.00
Modify  | 0.38388    | 0.38388    | 0.38388    |   0.0 |  0.33
Other   |            | 0.05821    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3773 ave        3773 max        3773 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:       127340 ave      127340 max      127340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127340
Ave neighs/atom = 63.67
Neighbor list builds = 22
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 = 293.662320925947, Press = -5.4762479063461
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -3644.5215     -3644.5215     -3718.0767     -3718.0767      284.66632      284.66632      41939.023      41939.023     -103.64246     -103.64246    
     16000  -3642.6572     -3642.6572     -3720.1112     -3720.1112      299.75505      299.75505      41762.673      41762.673      445.8199       445.8199     
Loop time of 120.695 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.716 ns/day, 33.527 hours/ns, 8.285 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.54     | 119.54     | 119.54     |   0.0 | 99.04
Neigh   | 0.57556    | 0.57556    | 0.57556    |   0.0 |  0.48
Comm    | 0.10654    | 0.10654    | 0.10654    |   0.0 |  0.09
Output  | 0.00020751 | 0.00020751 | 0.00020751 |   0.0 |  0.00
Modify  | 0.41664    | 0.41664    | 0.41664    |   0.0 |  0.35
Other   |            | 0.06117    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3825 ave        3825 max        3825 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:       127646 ave      127646 max      127646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127646
Ave neighs/atom = 63.823
Neighbor list builds = 22
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 = 293.78319074676, Press = -3.4425415362208
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -3642.6572     -3642.6572     -3720.1112     -3720.1112      299.75505      299.75505      41762.673      41762.673      445.8199       445.8199     
     17000  -3642.5119     -3642.5119     -3717.5025     -3717.5025      290.22142      290.22142      42121.141      42121.141     -596.37908     -596.37908    
Loop time of 125.251 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.690 ns/day, 34.792 hours/ns, 7.984 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.03     | 124.03     | 124.03     |   0.0 | 99.03
Neigh   | 0.59005    | 0.59005    | 0.59005    |   0.0 |  0.47
Comm    | 0.11104    | 0.11104    | 0.11104    |   0.0 |  0.09
Output  | 0.00016811 | 0.00016811 | 0.00016811 |   0.0 |  0.00
Modify  | 0.4516     | 0.4516     | 0.4516     |   0.0 |  0.36
Other   |            | 0.06384    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3737 ave        3737 max        3737 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:       127082 ave      127082 max      127082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127082
Ave neighs/atom = 63.541
Neighbor list builds = 22
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 = 293.751916768619, Press = 0.72825832924162
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -3642.5119     -3642.5119     -3717.5025     -3717.5025      290.22142      290.22142      42121.141      42121.141     -596.37908     -596.37908    
     18000  -3644.3004     -3644.3004     -3720.522      -3720.522       294.98536      294.98536      41948.131      41948.131     -93.542889     -93.542889    
Loop time of 124.868 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.692 ns/day, 34.685 hours/ns, 8.008 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.66     | 123.66     | 123.66     |   0.0 | 99.03
Neigh   | 0.58412    | 0.58412    | 0.58412    |   0.0 |  0.47
Comm    | 0.11067    | 0.11067    | 0.11067    |   0.0 |  0.09
Output  | 0.00016829 | 0.00016829 | 0.00016829 |   0.0 |  0.00
Modify  | 0.44891    | 0.44891    | 0.44891    |   0.0 |  0.36
Other   |            | 0.06348    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3805 ave        3805 max        3805 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:       126954 ave      126954 max      126954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126954
Ave neighs/atom = 63.477
Neighbor list builds = 22
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 = 293.783143444283, Press = -6.17429690493749
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -3644.3004     -3644.3004     -3720.522      -3720.522       294.98536      294.98536      41948.131      41948.131     -93.542889     -93.542889    
     19000  -3643.8936     -3643.8936     -3718.9919     -3718.9919      290.6382       290.6382       41805.19       41805.19       314.1973       314.1973     
Loop time of 125.309 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.689 ns/day, 34.808 hours/ns, 7.980 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.11     | 124.11     | 124.11     |   0.0 | 99.04
Neigh   | 0.58389    | 0.58389    | 0.58389    |   0.0 |  0.47
Comm    | 0.11005    | 0.11005    | 0.11005    |   0.0 |  0.09
Output  | 0.00020546 | 0.00020546 | 0.00020546 |   0.0 |  0.00
Modify  | 0.44419    | 0.44419    | 0.44419    |   0.0 |  0.35
Other   |            | 0.06307    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3787 ave        3787 max        3787 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:       127418 ave      127418 max      127418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127418
Ave neighs/atom = 63.709
Neighbor list builds = 22
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 = 293.602058046285, Press = -1.74339112310533
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -3643.8936     -3643.8936     -3718.9919     -3718.9919      290.6382       290.6382       41805.19       41805.19       314.1973       314.1973     
     20000  -3643.2261     -3643.2261     -3718.6011     -3718.6011      291.70887      291.70887      42003.568      42003.568     -322.66974     -322.66974    
Loop time of 124.94 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.692 ns/day, 34.706 hours/ns, 8.004 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.73     | 123.73     | 123.73     |   0.0 | 99.03
Neigh   | 0.58678    | 0.58678    | 0.58678    |   0.0 |  0.47
Comm    | 0.11098    | 0.11098    | 0.11098    |   0.0 |  0.09
Output  | 0.00016832 | 0.00016832 | 0.00016832 |   0.0 |  0.00
Modify  | 0.44936    | 0.44936    | 0.44936    |   0.0 |  0.36
Other   |            | 0.06327    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3747 ave        3747 max        3747 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:       127222 ave      127222 max      127222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127222
Ave neighs/atom = 63.611
Neighbor list builds = 22
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 = 293.612833513614, Press = -1.40519036660273
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -3643.2261     -3643.2261     -3718.6011     -3718.6011      291.70887      291.70887      42003.568      42003.568     -322.66974     -322.66974    
     21000  -3647.7192     -3647.7192     -3720.4527     -3720.4527      281.48592      281.48592      41837.038      41837.038      101.86927      101.86927    
Loop time of 124.982 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.691 ns/day, 34.717 hours/ns, 8.001 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.8      | 123.8      | 123.8      |   0.0 | 99.06
Neigh   | 0.55873    | 0.55873    | 0.55873    |   0.0 |  0.45
Comm    | 0.11008    | 0.11008    | 0.11008    |   0.0 |  0.09
Output  | 0.00020659 | 0.00020659 | 0.00020659 |   0.0 |  0.00
Modify  | 0.44825    | 0.44825    | 0.44825    |   0.0 |  0.36
Other   |            | 0.06336    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3802 ave        3802 max        3802 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:       127212 ave      127212 max      127212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127212
Ave neighs/atom = 63.606
Neighbor list builds = 21
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 = 293.509224875422, Press = -3.44274238404174
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -3647.7192     -3647.7192     -3720.4527     -3720.4527      281.48592      281.48592      41837.038      41837.038      101.86927      101.86927    
     22000  -3642.6899     -3642.6899     -3717.867      -3717.867       290.94328      290.94328      41803.627      41803.627      438.33623      438.33623    
Loop time of 125.301 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.690 ns/day, 34.806 hours/ns, 7.981 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.12     | 124.12     | 124.12     |   0.0 | 99.06
Neigh   | 0.55691    | 0.55691    | 0.55691    |   0.0 |  0.44
Comm    | 0.11121    | 0.11121    | 0.11121    |   0.0 |  0.09
Output  | 0.00021814 | 0.00021814 | 0.00021814 |   0.0 |  0.00
Modify  | 0.44895    | 0.44895    | 0.44895    |   0.0 |  0.36
Other   |            | 0.06385    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3799 ave        3799 max        3799 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:       127400 ave      127400 max      127400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127400
Ave neighs/atom = 63.7
Neighbor list builds = 21
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 = 293.385137429005, Press = -0.492691204911974
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -3642.6899     -3642.6899     -3717.867      -3717.867       290.94328      290.94328      41803.627      41803.627      438.33623      438.33623    
     23000  -3645.2512     -3645.2512     -3720.7159     -3720.7159      292.05625      292.05625      42088.972      42088.972     -677.24354     -677.24354    
Loop time of 115.783 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.746 ns/day, 32.162 hours/ns, 8.637 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.68     | 114.68     | 114.68     |   0.0 | 99.05
Neigh   | 0.55583    | 0.55583    | 0.55583    |   0.0 |  0.48
Comm    | 0.10242    | 0.10242    | 0.10242    |   0.0 |  0.09
Output  | 0.00016931 | 0.00016931 | 0.00016931 |   0.0 |  0.00
Modify  | 0.38295    | 0.38295    | 0.38295    |   0.0 |  0.33
Other   |            | 0.05899    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3780 ave        3780 max        3780 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:       126724 ave      126724 max      126724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126724
Ave neighs/atom = 63.362
Neighbor list builds = 22
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
41910.3465673534

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0