# 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 4.94974747300148*${_u_distance}
variable latticeconst_converted equal 4.94974747300148*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94974747300148
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.813318623    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.813318623*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.813318623 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_325675357262_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8018.8057     -8018.8057     -8160          -8160           273.15         273.15         121268.81      121268.81      1243.6198      1243.6198    
      1000  -7857.4259     -7857.4259     -8009.3237     -8009.3237      293.85647      293.85647      123984.96      123984.96      604.05811      604.05811    
Loop time of 59.7511 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.598 hours/ns, 16.736 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    | 59.578     | 59.578     | 59.578     |   0.0 | 99.71
Neigh   | 0.022437   | 0.022437   | 0.022437   |   0.0 |  0.04
Comm    | 0.022114   | 0.022114   | 0.022114   |   0.0 |  0.04
Output  | 0.00013781 | 0.00013781 | 0.00013781 |   0.0 |  0.00
Modify  | 0.11792    | 0.11792    | 0.11792    |   0.0 |  0.20
Other   |            | 0.01029    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5837 ave        5837 max        5837 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:       282828 ave      282828 max      282828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282828
Ave neighs/atom = 70.707
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -7857.4259     -7857.4259     -8009.3237     -8009.3237      293.85647      293.85647      123984.96      123984.96      604.05811      604.05811    
      2000  -7869.1069     -7869.1069     -8011.1391     -8011.1391      274.77097      274.77097      124209.28      124209.28     -300.50729     -300.50729    
Loop time of 60.6989 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.423 ns/day, 16.861 hours/ns, 16.475 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    | 60.516     | 60.516     | 60.516     |   0.0 | 99.70
Neigh   | 0.033776   | 0.033776   | 0.033776   |   0.0 |  0.06
Comm    | 0.021936   | 0.021936   | 0.021936   |   0.0 |  0.04
Output  | 5.1957e-05 | 5.1957e-05 | 5.1957e-05 |   0.0 |  0.00
Modify  | 0.11714    | 0.11714    | 0.11714    |   0.0 |  0.19
Other   |            | 0.01012    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       283762 ave      283762 max      283762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283762
Ave neighs/atom = 70.9405
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -7869.1069     -7869.1069     -8011.1391     -8011.1391      274.77097      274.77097      124209.28      124209.28     -300.50729     -300.50729    
      3000  -7863.2568     -7863.2568     -8006.4295     -8006.4295      276.97737      276.97737      124240.43      124240.43     -39.614926     -39.614926    
Loop time of 60.7207 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.423 ns/day, 16.867 hours/ns, 16.469 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    | 60.538     | 60.538     | 60.538     |   0.0 | 99.70
Neigh   | 0.033675   | 0.033675   | 0.033675   |   0.0 |  0.06
Comm    | 0.021958   | 0.021958   | 0.021958   |   0.0 |  0.04
Output  | 5.1937e-05 | 5.1937e-05 | 5.1937e-05 |   0.0 |  0.00
Modify  | 0.11697    | 0.11697    | 0.11697    |   0.0 |  0.19
Other   |            | 0.0101     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       282864 ave      282864 max      282864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282864
Ave neighs/atom = 70.716
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -7863.2568     -7863.2568     -8006.4295     -8006.4295      276.97737      276.97737      124240.43      124240.43     -39.614926     -39.614926    
      4000  -7871.5052     -7871.5052     -8009.3376     -8009.3376      266.64607      266.64607      124248.68      124248.68     -312.75523     -312.75523    
Loop time of 60.9612 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.417 ns/day, 16.934 hours/ns, 16.404 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    | 60.778     | 60.778     | 60.778     |   0.0 | 99.70
Neigh   | 0.03361    | 0.03361    | 0.03361    |   0.0 |  0.06
Comm    | 0.022077   | 0.022077   | 0.022077   |   0.0 |  0.04
Output  | 5.2689e-05 | 5.2689e-05 | 5.2689e-05 |   0.0 |  0.00
Modify  | 0.11707    | 0.11707    | 0.11707    |   0.0 |  0.19
Other   |            | 0.009962   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       284302 ave      284302 max      284302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284302
Ave neighs/atom = 71.0755
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -7871.5052     -7871.5052     -8009.3376     -8009.3376      266.64607      266.64607      124248.68      124248.68     -312.75523     -312.75523    
      5000  -7865.6234     -7865.6234     -8010.5206     -8010.5206      280.31354      280.31354      124155.9       124155.9       36.119105      36.119105    
Loop time of 60.6094 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.426 ns/day, 16.836 hours/ns, 16.499 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    | 60.426     | 60.426     | 60.426     |   0.0 | 99.70
Neigh   | 0.033553   | 0.033553   | 0.033553   |   0.0 |  0.06
Comm    | 0.021956   | 0.021956   | 0.021956   |   0.0 |  0.04
Output  | 4.0176e-05 | 4.0176e-05 | 4.0176e-05 |   0.0 |  0.00
Modify  | 0.11739    | 0.11739    | 0.11739    |   0.0 |  0.19
Other   |            | 0.01002    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       283530 ave      283530 max      283530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283530
Ave neighs/atom = 70.8825
Neighbor list builds = 3
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 = 280.731667932919, Press = -14.3689661753636
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -7865.6234     -7865.6234     -8010.5206     -8010.5206      280.31354      280.31354      124155.9       124155.9       36.119105      36.119105    
      6000  -7875.5915     -7875.5915     -8015.1607     -8015.1607      270.00624      270.00624      124095.85      124095.85     -109.65163     -109.65163    
Loop time of 60.9879 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.417 ns/day, 16.941 hours/ns, 16.397 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    | 60.801     | 60.801     | 60.801     |   0.0 | 99.69
Neigh   | 0.033656   | 0.033656   | 0.033656   |   0.0 |  0.06
Comm    | 0.022025   | 0.022025   | 0.022025   |   0.0 |  0.04
Output  | 4.0115e-05 | 4.0115e-05 | 4.0115e-05 |   0.0 |  0.00
Modify  | 0.12083    | 0.12083    | 0.12083    |   0.0 |  0.20
Other   |            | 0.01008    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       284316 ave      284316 max      284316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284316
Ave neighs/atom = 71.079
Neighbor list builds = 3
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 = 273.788725575037, Press = -3.99515067404208
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -7875.5915     -7875.5915     -8015.1607     -8015.1607      270.00624      270.00624      124095.85      124095.85     -109.65163     -109.65163    
      7000  -7872.2821     -7872.2821     -8013.6428     -8013.6428      273.47201      273.47201      124051.31      124051.31      143.12652      143.12652    
Loop time of 60.8291 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.897 hours/ns, 16.439 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    | 60.643     | 60.643     | 60.643     |   0.0 | 99.69
Neigh   | 0.033729   | 0.033729   | 0.033729   |   0.0 |  0.06
Comm    | 0.02194    | 0.02194    | 0.02194    |   0.0 |  0.04
Output  | 3.9794e-05 | 3.9794e-05 | 3.9794e-05 |   0.0 |  0.00
Modify  | 0.12076    | 0.12076    | 0.12076    |   0.0 |  0.20
Other   |            | 0.01013    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       283542 ave      283542 max      283542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283542
Ave neighs/atom = 70.8855
Neighbor list builds = 3
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 = 273.315804815552, Press = -1.10418069973404
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -7872.2821     -7872.2821     -8013.6428     -8013.6428      273.47201      273.47201      124051.31      124051.31      143.12652      143.12652    
      8000  -7871.8795     -7871.8795     -8011.5072     -8011.5072      270.11922      270.11922      124166.68      124166.68     -128.38326     -128.38326    
Loop time of 60.8242 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.896 hours/ns, 16.441 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    | 60.637     | 60.637     | 60.637     |   0.0 | 99.69
Neigh   | 0.033748   | 0.033748   | 0.033748   |   0.0 |  0.06
Comm    | 0.022097   | 0.022097   | 0.022097   |   0.0 |  0.04
Output  | 3.9945e-05 | 3.9945e-05 | 3.9945e-05 |   0.0 |  0.00
Modify  | 0.12088    | 0.12088    | 0.12088    |   0.0 |  0.20
Other   |            | 0.009986   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       284356 ave      284356 max      284356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284356
Ave neighs/atom = 71.089
Neighbor list builds = 3
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 = 273.298037810805, Press = -1.59773027224041
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -7871.8795     -7871.8795     -8011.5072     -8011.5072      270.11922      270.11922      124166.68      124166.68     -128.38326     -128.38326    
      9000  -7876.2358     -7876.2358     -8013.734      -8013.734       265.99963      265.99963      124093.3       124093.3      -41.785752     -41.785752    
Loop time of 61.0154 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.416 ns/day, 16.949 hours/ns, 16.389 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    | 60.829     | 60.829     | 60.829     |   0.0 | 99.69
Neigh   | 0.033739   | 0.033739   | 0.033739   |   0.0 |  0.06
Comm    | 0.022156   | 0.022156   | 0.022156   |   0.0 |  0.04
Output  | 4.0215e-05 | 4.0215e-05 | 4.0215e-05 |   0.0 |  0.00
Modify  | 0.12089    | 0.12089    | 0.12089    |   0.0 |  0.20
Other   |            | 0.01004    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5837 ave        5837 max        5837 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:       284410 ave      284410 max      284410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284410
Ave neighs/atom = 71.1025
Neighbor list builds = 3
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 = 273.120578641164, Press = 4.13334547886984
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -7876.2358     -7876.2358     -8013.734      -8013.734       265.99963      265.99963      124093.3       124093.3      -41.785752     -41.785752    
     10000  -7871.1453     -7871.1453     -8013.4613     -8013.4613      275.31986      275.31986      124257.14      124257.14     -572.83913     -572.83913    
Loop time of 60.7241 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.423 ns/day, 16.868 hours/ns, 16.468 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    | 60.537     | 60.537     | 60.537     |   0.0 | 99.69
Neigh   | 0.033671   | 0.033671   | 0.033671   |   0.0 |  0.06
Comm    | 0.021954   | 0.021954   | 0.021954   |   0.0 |  0.04
Output  | 3.9414e-05 | 3.9414e-05 | 3.9414e-05 |   0.0 |  0.00
Modify  | 0.12074    | 0.12074    | 0.12074    |   0.0 |  0.20
Other   |            | 0.01018    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       283390 ave      283390 max      283390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283390
Ave neighs/atom = 70.8475
Neighbor list builds = 3
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 = 273.395784017446, Press = -2.55674068545993
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -7871.1453     -7871.1453     -8013.4613     -8013.4613      275.31986      275.31986      124257.14      124257.14     -572.83913     -572.83913    
     11000  -7875.71       -7875.71       -8014.845      -8014.845       269.16612      269.16612      124023.62      124023.62      229.11589      229.11589    
Loop time of 61.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.415 ns/day, 16.963 hours/ns, 16.375 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    | 60.881     | 60.881     | 60.881     |   0.0 | 99.69
Neigh   | 0.033661   | 0.033661   | 0.033661   |   0.0 |  0.06
Comm    | 0.022136   | 0.022136   | 0.022136   |   0.0 |  0.04
Output  | 3.9885e-05 | 3.9885e-05 | 3.9885e-05 |   0.0 |  0.00
Modify  | 0.12093    | 0.12093    | 0.12093    |   0.0 |  0.20
Other   |            | 0.01002    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       284200 ave      284200 max      284200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284200
Ave neighs/atom = 71.05
Neighbor list builds = 3
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 = 273.331485216748, Press = -0.486710321945843
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -7875.71       -7875.71       -8014.845      -8014.845       269.16612      269.16612      124023.62      124023.62      229.11589      229.11589    
     12000  -7867.7542     -7867.7542     -8011.9926     -8011.9926      279.03887      279.03887      124185.47      124185.47     -192.22913     -192.22913    
Loop time of 60.8745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.910 hours/ns, 16.427 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    | 60.688     | 60.688     | 60.688     |   0.0 | 99.69
Neigh   | 0.033638   | 0.033638   | 0.033638   |   0.0 |  0.06
Comm    | 0.022021   | 0.022021   | 0.022021   |   0.0 |  0.04
Output  | 3.9484e-05 | 3.9484e-05 | 3.9484e-05 |   0.0 |  0.00
Modify  | 0.12089    | 0.12089    | 0.12089    |   0.0 |  0.20
Other   |            | 0.01003    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       284398 ave      284398 max      284398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284398
Ave neighs/atom = 71.0995
Neighbor list builds = 3
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 = 273.311583459899, Press = 1.98104153073469
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -7867.7542     -7867.7542     -8011.9926     -8011.9926      279.03887      279.03887      124185.47      124185.47     -192.22913     -192.22913    
     13000  -7872.3373     -7872.3373     -8012.8878     -8012.8878      271.90446      271.90446      124069.03      124069.03      145.7          145.7        
Loop time of 60.8763 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.910 hours/ns, 16.427 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    | 60.678     | 60.678     | 60.678     |   0.0 | 99.67
Neigh   | 0.044898   | 0.044898   | 0.044898   |   0.0 |  0.07
Comm    | 0.022292   | 0.022292   | 0.022292   |   0.0 |  0.04
Output  | 3.9775e-05 | 3.9775e-05 | 3.9775e-05 |   0.0 |  0.00
Modify  | 0.12086    | 0.12086    | 0.12086    |   0.0 |  0.20
Other   |            | 0.009978   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5840 ave        5840 max        5840 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:       283562 ave      283562 max      283562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283562
Ave neighs/atom = 70.8905
Neighbor list builds = 4
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 = 273.257260439233, Press = -2.65296277929895
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -7872.3373     -7872.3373     -8012.8878     -8012.8878      271.90446      271.90446      124069.03      124069.03      145.7          145.7        
     14000  -7874.2739     -7874.2739     -8011.8534     -8011.8534      266.15687      266.15687      124032.72      124032.72      365.52269      365.52269    
Loop time of 60.9768 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.417 ns/day, 16.938 hours/ns, 16.400 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    | 60.79      | 60.79      | 60.79      |   0.0 | 99.69
Neigh   | 0.033658   | 0.033658   | 0.033658   |   0.0 |  0.06
Comm    | 0.022002   | 0.022002   | 0.022002   |   0.0 |  0.04
Output  | 6.9621e-05 | 6.9621e-05 | 6.9621e-05 |   0.0 |  0.00
Modify  | 0.12082    | 0.12082    | 0.12082    |   0.0 |  0.20
Other   |            | 0.01015    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       285064 ave      285064 max      285064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285064
Ave neighs/atom = 71.266
Neighbor list builds = 3
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 = 273.269957187, Press = 2.40033712743278
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -7874.2739     -7874.2739     -8011.8534     -8011.8534      266.15687      266.15687      124032.72      124032.72      365.52269      365.52269    
     15000  -7870.4068     -7870.4068     -8012.5812     -8012.5812      275.046        275.046        124153.73      124153.73     -130.56306     -130.56306    
Loop time of 60.9885 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.417 ns/day, 16.941 hours/ns, 16.397 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    | 60.813     | 60.813     | 60.813     |   0.0 | 99.71
Neigh   | 0.022462   | 0.022462   | 0.022462   |   0.0 |  0.04
Comm    | 0.021874   | 0.021874   | 0.021874   |   0.0 |  0.04
Output  | 4.1969e-05 | 4.1969e-05 | 4.1969e-05 |   0.0 |  0.00
Modify  | 0.12081    | 0.12081    | 0.12081    |   0.0 |  0.20
Other   |            | 0.01019    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       284082 ave      284082 max      284082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284082
Ave neighs/atom = 71.0205
Neighbor list builds = 2
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 = 273.27097851128, Press = -0.243002585731149
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -7870.4068     -7870.4068     -8012.5812     -8012.5812      275.046        275.046        124153.73      124153.73     -130.56306     -130.56306    
     16000  -7873.473      -7873.473      -8014.4567     -8014.4567      272.74264      272.74264      124030.49      124030.49      200.59446      200.59446    
Loop time of 60.9327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.418 ns/day, 16.926 hours/ns, 16.412 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    | 60.746     | 60.746     | 60.746     |   0.0 | 99.69
Neigh   | 0.033603   | 0.033603   | 0.033603   |   0.0 |  0.06
Comm    | 0.022017   | 0.022017   | 0.022017   |   0.0 |  0.04
Output  | 4.0156e-05 | 4.0156e-05 | 4.0156e-05 |   0.0 |  0.00
Modify  | 0.12086    | 0.12086    | 0.12086    |   0.0 |  0.20
Other   |            | 0.0101     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       284008 ave      284008 max      284008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284008
Ave neighs/atom = 71.002
Neighbor list builds = 3
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 = 273.255841530312, Press = 0.571700487987944
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -7873.473      -7873.473      -8014.4567     -8014.4567      272.74264      272.74264      124030.49      124030.49      200.59446      200.59446    
     17000  -7873.4949     -7873.4949     -8016.0349     -8016.0349      275.75331      275.75331      124104.38      124104.38     -169.83099     -169.83099    
Loop time of 61.0631 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.415 ns/day, 16.962 hours/ns, 16.377 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    | 60.876     | 60.876     | 60.876     |   0.0 | 99.69
Neigh   | 0.03362    | 0.03362    | 0.03362    |   0.0 |  0.06
Comm    | 0.022173   | 0.022173   | 0.022173   |   0.0 |  0.04
Output  | 3.9675e-05 | 3.9675e-05 | 3.9675e-05 |   0.0 |  0.00
Modify  | 0.12087    | 0.12087    | 0.12087    |   0.0 |  0.20
Other   |            | 0.01002    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       284508 ave      284508 max      284508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284508
Ave neighs/atom = 71.127
Neighbor list builds = 3
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 = 273.236318194589, Press = -0.365013803397813
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -7873.4949     -7873.4949     -8016.0349     -8016.0349      275.75331      275.75331      124104.38      124104.38     -169.83099     -169.83099    
     18000  -7870.9531     -7870.9531     -8013.9695     -8013.9695      276.67482      276.67482      124004.09      124004.09      376.41606      376.41606    
Loop time of 60.8801 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.911 hours/ns, 16.426 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    | 60.693     | 60.693     | 60.693     |   0.0 | 99.69
Neigh   | 0.033717   | 0.033717   | 0.033717   |   0.0 |  0.06
Comm    | 0.022074   | 0.022074   | 0.022074   |   0.0 |  0.04
Output  | 3.9694e-05 | 3.9694e-05 | 3.9694e-05 |   0.0 |  0.00
Modify  | 0.12094    | 0.12094    | 0.12094    |   0.0 |  0.20
Other   |            | 0.009983   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       284288 ave      284288 max      284288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284288
Ave neighs/atom = 71.072
Neighbor list builds = 3
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 = 273.23173903412, Press = -0.499497833754559
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -7870.9531     -7870.9531     -8013.9695     -8013.9695      276.67482      276.67482      124004.09      124004.09      376.41606      376.41606    
     19000  -7871.4838     -7871.4838     -8012.7059     -8012.7059      273.20369      273.20369      124200.77      124200.77     -331.91937     -331.91937    
Loop time of 61.0185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.416 ns/day, 16.950 hours/ns, 16.388 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    | 60.832     | 60.832     | 60.832     |   0.0 | 99.69
Neigh   | 0.033703   | 0.033703   | 0.033703   |   0.0 |  0.06
Comm    | 0.022077   | 0.022077   | 0.022077   |   0.0 |  0.04
Output  | 4.1077e-05 | 4.1077e-05 | 4.1077e-05 |   0.0 |  0.00
Modify  | 0.12087    | 0.12087    | 0.12087    |   0.0 |  0.20
Other   |            | 0.01004    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       283872 ave      283872 max      283872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283872
Ave neighs/atom = 70.968
Neighbor list builds = 3
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 = 273.200978463516, Press = 1.86924413921081
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -7871.4838     -7871.4838     -8012.7059     -8012.7059      273.20369      273.20369      124200.77      124200.77     -331.91937     -331.91937    
     20000  -7872.1411     -7872.1411     -8011.4478     -8011.4478      269.49818      269.49818      124215.31      124215.31     -319.76421     -319.76421    
Loop time of 60.983 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.417 ns/day, 16.940 hours/ns, 16.398 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    | 60.796     | 60.796     | 60.796     |   0.0 | 99.69
Neigh   | 0.033653   | 0.033653   | 0.033653   |   0.0 |  0.06
Comm    | 0.022082   | 0.022082   | 0.022082   |   0.0 |  0.04
Output  | 3.9754e-05 | 3.9754e-05 | 3.9754e-05 |   0.0 |  0.00
Modify  | 0.12092    | 0.12092    | 0.12092    |   0.0 |  0.20
Other   |            | 0.01001    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       283872 ave      283872 max      283872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283872
Ave neighs/atom = 70.968
Neighbor list builds = 3
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 = 273.181815366202, Press = -1.55649767088986
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -7872.1411     -7872.1411     -8011.4478     -8011.4478      269.49818      269.49818      124215.31      124215.31     -319.76421     -319.76421    
     21000  -7873.3        -7873.3        -8014.6687     -8014.6687      273.48729      273.48729      124027.61      124027.61      259.58874      259.58874    
Loop time of 60.7637 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.879 hours/ns, 16.457 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    | 60.588     | 60.588     | 60.588     |   0.0 | 99.71
Neigh   | 0.022387   | 0.022387   | 0.022387   |   0.0 |  0.04
Comm    | 0.022049   | 0.022049   | 0.022049   |   0.0 |  0.04
Output  | 4.2019e-05 | 4.2019e-05 | 4.2019e-05 |   0.0 |  0.00
Modify  | 0.12098    | 0.12098    | 0.12098    |   0.0 |  0.20
Other   |            | 0.01002    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       283064 ave      283064 max      283064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283064
Ave neighs/atom = 70.766
Neighbor list builds = 2
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 = 273.171317378132, Press = 0.611174631260874
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -7873.3        -7873.3        -8014.6687     -8014.6687      273.48729      273.48729      124027.61      124027.61      259.58874      259.58874    
     22000  -7873.7663     -7873.7663     -8015.3373     -8015.3373      273.87878      273.87878      124256.24      124256.24     -684.24042     -684.24042    
Loop time of 61.0512 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.415 ns/day, 16.959 hours/ns, 16.380 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    | 60.864     | 60.864     | 60.864     |   0.0 | 99.69
Neigh   | 0.033779   | 0.033779   | 0.033779   |   0.0 |  0.06
Comm    | 0.022114   | 0.022114   | 0.022114   |   0.0 |  0.04
Output  | 3.7411e-05 | 3.7411e-05 | 3.7411e-05 |   0.0 |  0.00
Modify  | 0.121      | 0.121      | 0.121      |   0.0 |  0.20
Other   |            | 0.01004    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       285328 ave      285328 max      285328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285328
Ave neighs/atom = 71.332
Neighbor list builds = 3
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 = 273.132474380883, Press = -0.551100132302319
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -7873.7663     -7873.7663     -8015.3373     -8015.3373      273.87878      273.87878      124256.24      124256.24     -684.24042     -684.24042    
     23000  -7872.579      -7872.579      -8013.067      -8013.067       271.78353      271.78353      123946.47      123946.47      556.61569      556.61569    
Loop time of 60.8257 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.896 hours/ns, 16.440 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    | 60.639     | 60.639     | 60.639     |   0.0 | 99.69
Neigh   | 0.033646   | 0.033646   | 0.033646   |   0.0 |  0.06
Comm    | 0.022278   | 0.022278   | 0.022278   |   0.0 |  0.04
Output  | 3.7881e-05 | 3.7881e-05 | 3.7881e-05 |   0.0 |  0.00
Modify  | 0.12094    | 0.12094    | 0.12094    |   0.0 |  0.20
Other   |            | 0.01002    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       283182 ave      283182 max      283182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283182
Ave neighs/atom = 70.7955
Neighbor list builds = 3
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
124101.540871488

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0